NP-MRD: Showing NP-Card for 3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine (NP0261589)

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Record Information

Version

2.0

Created at

2022-09-08 04:04:19 UTC

Updated at

2022-09-08 04:04:19 UTC

NP-MRD ID

NP0261589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine

Description

CHEMBL4075096 belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. Based on a literature review very few articles have been published on CHEMBL4075096.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206042D          

 28 30  0  0  0  0            999 V2000
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 16 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 12 28  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    9.5887   -0.2593    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610    0.1421    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397    1.5697    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   -0.7490   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.4558   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   -1.2932    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.9994    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -1.7597    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -0.1205   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.2198   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.4860    0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -0.1997    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.7318   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    1.0131   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    0.3573   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789    0.6689   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3106    1.5883   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6409    1.5471   -1.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    0.6379   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2764    0.3211    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3941    0.9443   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6745    0.6265    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8253   -0.3216    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7313   -0.9177    1.8520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4768   -0.6213    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852    0.1440    0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -0.5756    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.8472    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1290    0.3503    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7031   -1.3162    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525   -0.0802   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968    1.7137    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474    2.2055    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    1.9994   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659   -1.7671   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -0.6364   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    0.6071   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803   -0.9642    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -2.3761    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -2.3954    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -1.1048    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -2.4918    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    0.4129   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    1.3174   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -0.0590   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.2491   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    1.7710   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    2.2209   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2364    1.6839   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5114    1.1565   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8278   -0.5435    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6432   -1.1472    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.1184    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -1.5935    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 27  1  0
 27 28  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 26  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 28 12  1  0
 26 16  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 27 53  1  0
 28 54  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
M  END


  Mrv1652309082206042D          

 28 30  0  0  0  0            999 V2000
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 16 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\COC1=CC=C(C=C1)C1=CN=C(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O2/c1-18(2)6-4-7-19(3)13-15-27-22-11-9-20(10-12-22)23-17-26-24(28-23)21-8-5-14-25-16-21/h5-6,8-14,16-17H,4,7,15H2,1-3H3/b19-13+

> <INCHI_KEY>
SCOSSTFYVOJNFI-CPNJWEJPSA-N

> <FORMULA>
C24H26N2O2

> <MOLECULAR_WEIGHT>
374.484

> <EXACT_MASS>
374.199428085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.792295905840575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine

> <JCHEM_LOGP>
5.152750607666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7166887406195612

> <JCHEM_POLAR_SURFACE_AREA>
48.150000000000006

> <JCHEM_REFRACTIVITY>
124.1098

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.778  -7.011   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   19   16                                                       
CONECT   27   15   28                                                       
CONECT   28   27   12                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆N₂O₂

Average Mass

374.4840 Da

Monoisotopic Mass

374.19943 Da

IUPAC Name

3-[5-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine

Traditional Name

3-[5-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\COC1=CC=C(C=C1)C1=CN=C(O1)C1=CC=CN=C1

InChI Identifier

InChI=1S/C24H26N2O2/c1-18(2)6-4-7-19(3)13-15-27-22-11-9-20(10-12-22)23-17-26-24(28-23)21-8-5-14-25-16-21/h5-6,8-14,16-17H,4,7,15H2,1-3H3/b19-13+

InChI Key

SCOSSTFYVOJNFI-CPNJWEJPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenoxy compound
Phenol ether
2,5-disubstituted 1,3-oxazole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Ether
Oxacycle
Azacycle
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.15	ChemAxon
pKa (Strongest Basic)	3.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	124.11 m³·mol⁻¹	ChemAxon
Polarizability	44.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76755631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137649229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine (NP0261589)

MOL for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)

3D MOL for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)

3D SDF for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)

3D-SDF for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)

PDB for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)

3D PDB for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)

SMILES for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)

INCHI for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)

Structure for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)

3D Structure for NP0261589 (3-[5-(4-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)-1,3-oxazol-2-yl]pyridine)