Np mrd loader

Showing NP-Card for 5-Pentyloxazole (NP0337480)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 11:02:53 UTC
Updated at2024-09-11 11:02:54 UTC
NP-MRD IDNP0337480
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Pentyloxazole
Description5-Pentyloxazole belongs to the class of organic compounds known as oxazoles. Oxazoles are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 5-Pentyloxazole is a moderately basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337480 (5-Pentyloxazole)


  Mrv0541 02241217342D          

 10 10  0  0  0  0            999 V2000
    2.2009    0.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0337480 (5-Pentyloxazole)

Download
3D SDF for NP0337480 (5-Pentyloxazole)

  Mrv0541 02241217342D          

 10 10  0  0  0  0            999 V2000
    2.2009    0.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-2-3-4-5-8-6-9-7-10-8/h6-7H,2-5H2,1H3

> <INCHI_KEY>
RZCKQDLMEGXPFA-UHFFFAOYSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.1949

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.29835225023557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-pentyl-1,3-oxazole

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
1.9709269136666667

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.29070952193506

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
40.244099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-pentyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337480 (5-Pentyloxazole)
Download
PDB for NP0337480 (5-Pentyloxazole)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       4.108   1.185   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.569   1.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.092  -0.280   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.336  -1.185   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.578  -0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.758  -1.049   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.576  -0.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.910  -1.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.244  -0.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.578  -1.049   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0337480 (5-Pentyloxazole)
Download
SMILES for NP0337480 (5-Pentyloxazole)
CCCCCC1=CN=CO1
Download
INCHI for NP0337480 (5-Pentyloxazole)
InChI=1S/C8H13NO/c1-2-3-4-5-8-6-9-7-10-8/h6-7H,2-5H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC8H13NO
Average Mass139.1949 Da
Monoisotopic Mass139.09971 Da
IUPAC Name5-pentyl-1,3-oxazole
Traditional Name5-pentyl-1,3-oxazole
CAS Registry NumberNot Available
SMILES
CCCCCC1=CN=CO1
InChI Identifier
InChI=1S/C8H13NO/c1-2-3-4-5-8-6-9-7-10-8/h6-7H,2-5H2,1H3
InChI KeyRZCKQDLMEGXPFA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazoles. Oxazoles are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassOxazoles  
Direct ParentOxazoles  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Oxazole
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.74ALOGPS
logP1.97ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)1.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.24 m³·mol⁻¹ChemAxon
Polarizability16.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038792  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018216  
KNApSAcK IDNot Available
Chemspider ID30777293  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66692646  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available