N-cycloheptyl-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 613155
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(c(n(c(cc1=O)C)CCc1c[nH]c2c1cccc2)C)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1C)CCc1c[nH]c2c1cccc2)C)NC1CCCCCC1
• InChI: InChI=1S/C25H31N3O2/c1-17-15-23(29)24(25(30)27-20-9-5-3-4-6-10-20)18(2)28(17)14-13-19-16-26-22-12-8-7-11-21(19)22/h7-8,11-12,15-16,20,26H,3-6,9-10,13-14H2,1-2H3,(H,27,30)
• InChIKey: DCRLJNHTORKMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxopyridine-3-carboxamide
• 别名: N-cycloheptyl-1-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.461385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4206567
• LogD (pH = 7.4): 4.420657
• Log P: 4.420657
• 摩尔折射率: 123.4118 cm^3
• 极化性: 47.25875 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.71
• LOG S: -6.93
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5