N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 461434
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1CNC(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C16H19N3O3/c1-9-13(10(2)22-19-9)8-17-15(20)12-7-11-5-3-4-6-14(11)18-16(12)21/h7H,3-6,8H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: VNRNIPQURYOJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.964252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38954347
• LogD (pH = 7.4): 0.3894821
• Log P: 0.38958758
• Molar Refractivity: 84.0582 cm^3
• Polarizability: 30.61207 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -1.86
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 3