N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 613702
• 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)c1c(=O)cc([nH]c1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2c[nH]c(cc2=O)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H20ClN3O2/c1-13-8-20(28)19(12-25-13)23(29)26-11-16-9-17(24)10-18-14(2)21(27-22(16)18)15-6-4-3-5-7-15/h3-10,12,27H,11H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: FUPNQBXNGJIYEX-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]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.130203
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.9877284
• LogD (pH = 7.4): 3.987721
• Log P: 3.9877286
• 摩尔折射率: 116.7875 cm^3
• 极化性: 46.05149 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 3.44
• LOG S: -5.1
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4