5-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 657255
• 分子式: C16H16ClN3O
• 平均质量: 301.77074
• 单一同位素质量: 301.09818983
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C16H16ClN3O/c17-13-5-6-14(19-11-13)16(21)18-8-10-20-9-7-12-3-1-2-4-15(12)20/h1-6,11H,7-10H2,(H,18,21)
• InChIKey: GVGRYTXMGHHHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7621179
• LogD (pH = 7.4): 2.769345
• Log P: 2.769438
• 摩尔折射率: 84.1362 cm^3
• 极化性: 31.453953 Å^3
• 极化表面积: 45.23 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: 2.75
• LOG S: -3.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4