N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 722199
• 分子式: C23H20ClN3O2
• 平均质量: 405.8768
• 单一同位素质量: 405.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1cn(c(=O)cc1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2ccc(=O)n(c2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H20ClN3O2/c1-14-19-11-18(24)10-17(22(19)26-21(14)15-6-4-3-5-7-15)12-25-23(29)16-8-9-20(28)27(2)13-16/h3-11,13,26H,12H2,1-2H3,(H,25,29)
• InChIKey: HVKCTGVNCXQSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.829277
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6002524
• LogD (pH = 7.4): 3.6002529
• Log P: 3.6002529
• 摩尔折射率: 116.2189 cm^3
• 极化性: 46.05149 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.22
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 4