5-chloro-N-[2-(1H-indol-1-yl)ethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 702909
• 分子式: C17H16ClN3O
• 平均质量: 313.78144
• 单一同位素质量: 313.09818983
• SMILES: n1(ccc2c1cccc2)CCN(C(=O)c1ncc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(nc1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H16ClN3O/c1-20(17(22)15-7-6-14(18)12-19-15)10-11-21-9-8-13-4-2-3-5-16(13)21/h2-9,12H,10-11H2,1H3
• InChIKey: UKEXJQROJWKAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(1H-indol-1-yl)ethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(indol-1-yl)ethyl]-N-methylpyridine-2-carboxamide
• 别名: 5-chloro-N-[2-(1H-indol-1-yl)ethyl]-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1676195
• LogD (pH = 7.4): 3.1676197
• Log P: 3.1676197
• 摩尔折射率: 87.2779 cm^3
• 极化性: 34.469883 Å^3
• 极化表面积: 38.13 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: 3.04
• LOG S: -4.08
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4