N-[1-(1H-indol-5-yl)ethyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 775346
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)NC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H17N3O2/c1-11(12-3-5-15-13(9-12)7-8-18-15)19-17(22)14-4-6-16(21)20(2)10-14/h3-11,18H,1-2H3,(H,19,22)
• InChIKey: UJWHQGPGXQRDLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364169
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3321348
• LogD (pH = 7.4): 1.3321354
• Log P: 1.3321354
• 摩尔折射率: 85.778 cm^3
• 极化性: 33.310368 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.01
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 3