N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 719693
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)c2c3c([nH]c(=O)c2)cccc3)CC1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H24N4O2/c29-22-13-18(17-5-1-2-6-19(17)26-22)24(30)25-14-15-9-11-16(12-10-15)23-27-20-7-3-4-8-21(20)28-23/h1-8,13,15-16H,9-12,14H2,(H,25,30)(H,26,29)(H,27,28)
• InChIKey: VOXVDVOSIJNZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.359817
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.857703
• LogD (pH = 7.4): 3.4304864
• Log P: 3.4479053
• Molar Refractivity: 116.7477 cm^3
• Polarizability: 45.19542 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.92
• LOG S: -4.61
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4