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

• ChemBase编号: 387556
• 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)c1cc(c(=O)[nH]c1)Cl)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2c[nH]c(=O)c(c2)Cl)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H20ClN3O2/c1-13-8-16(11-25-22(28)17-10-19(24)23(29)26-12-17)21-18(9-13)14(2)20(27-21)15-6-4-3-5-7-15/h3-10,12,27H,11H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: VYPVZOZJUQBJNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243545
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.9466693
• LogD (pH = 7.4): 3.9412665
• Log P: 3.9467392
• 摩尔折射率: 116.3499 cm^3
• 极化性: 45.941616 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: 3.09
• LOG S: -4.8
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4