5-chloro-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 690754
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H16ClN3O2/c1-20(17(23)14-10-13(18)11-19-16(14)22)8-9-21-7-6-12-4-2-3-5-15(12)21/h2-7,10-11H,8-9H2,1H3,(H,19,22)
• InChIKey: KNFRTEXJQHTHOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237329
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8771993
• LogD (pH = 7.4): 1.8717189
• Log P: 1.8772699
• 摩尔折射率: 90.5236 cm^3
• 极化性: 35.13548 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 1.0
• LOG S: -2.46
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 4