N-[4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]pyridine-3-carboxamide

• ChemBase ID: 594937
• Molecular Formular: C22H19N3O2
• Molecular Mass: 357.40516
• Monoisotopic Mass: 357.14772686
• SMILES: c12NC(=O)CC(c1ccc(NC(=O)c1cnccc1)c2)c1ccc(cc1)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(cc1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C22H19N3O2/c1-14-4-6-15(7-5-14)19-12-21(26)25-20-11-17(8-9-18(19)20)24-22(27)16-3-2-10-23-13-16/h2-11,13,19H,12H2,1H3,(H,24,27)(H,25,26)
• InChIKey: POCQNNFKDLBWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.696931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3211324
• LogD (pH = 7.4): 3.3250237
• Log P: 3.3250756
• Molar Refractivity: 107.2473 cm^3
• Polarizability: 39.38494 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.11
• LOG S: -4.46
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 3