N-{4-[(benzyloxy)methyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}pyridine-3-carboxamide

• ChemBase ID: 767197
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c12NC(=O)CC(c1ccc(NC(=O)c1cnccc1)c2)COCc1ccccc1
• Canonical SMILES: O=C1CC(COCc2ccccc2)c2c(N1)cc(cc2)NC(=O)c1cccnc1
• InChI: InChI=1S/C23H21N3O3/c27-22-11-18(15-29-14-16-5-2-1-3-6-16)20-9-8-19(12-21(20)26-22)25-23(28)17-7-4-10-24-13-17/h1-10,12-13,18H,11,14-15H2,(H,25,28)(H,26,27)
• InChIKey: ILSMESXTFUMFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(benzyloxy)methyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{4-[(benzyloxy)methyl]-2-oxo-3,4-dihydro-1H-quinolin-7-yl}pyridine-3-carboxamide
• Synonyms: N-{4-[(benzyloxy)methyl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.706029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6827817
• LogD (pH = 7.4): 2.6866732
• Log P: 2.6867251
• Molar Refractivity: 113.3266 cm^3
• Polarizability: 41.99244 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.32
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6