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

• ChemBase编号: 594937
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]pyridine-3-carboxamide
• 别名: N-[4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.696931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3211324
• LogD (pH = 7.4): 3.3250237
• Log P: 3.3250756
• 摩尔折射率: 107.2473 cm^3
• 极化性: 39.38494 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.46
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3