1-cyclohexyl-N3-[2-(1H-indol-3-yl)ethyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 633854
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1c[nH]c2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C24H28N4O3/c1-25-23(30)19-14-28(17-7-3-2-4-8-17)15-20(22(19)29)24(31)26-12-11-16-13-27-21-10-6-5-9-18(16)21/h5-6,9-10,13-15,17,27H,2-4,7-8,11-12H2,1H3,(H,25,30)(H,26,31)
• InChIKey: ZSJMXTYWQJRRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-[2-(1H-indol-3-yl)ethyl]-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-[2-(1H-indol-3-yl)ethyl]-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.132379
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5759192
• LogD (pH = 7.4): 2.5759194
• Log P: 2.5759196
• 摩尔折射率: 119.9658 cm^3
• 极化性: 46.6775 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -7.58
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 6