1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 550397
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCSc1ncccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCSc1ccccn1
• InChI: InChI=1S/C17H17N3OS/c1-20-10-7-13-5-6-14(12-15(13)20)17(21)19-9-11-22-16-4-2-3-8-18-16/h2-8,10,12H,9,11H2,1H3,(H,19,21)
• InChIKey: SKYCTTNIRBGDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]indole-6-carboxamide
• 别名: 1-methyl-N-[2-(2-pyridinylthio)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.977001
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9134667
• LogD (pH = 7.4): 2.9169927
• Log P: 2.917038
• 摩尔折射率: 91.224 cm^3
• 极化性: 35.58311 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.76
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5