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

• ChemBase编号: 857804
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c1-19(18(23)15-7-8-17(22)20(2)13-15)11-12-21-10-9-14-5-3-4-6-16(14)21/h3-10,13H,11-12H2,1-2H3
• InChIKey: WPXNHUQCBVFBAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4401594
• LogD (pH = 7.4): 1.4401603
• Log P: 1.4401603
• 摩尔折射率: 90.629 cm^3
• 极化性: 35.158794 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 1.52
• LOG S: -2.75
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 4