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

• ChemBase编号: 816490
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C18H19N3O2S/c1-21-15-7-6-14(23-2)11-13(15)12-16(21)18(22)20-9-10-24-17-5-3-4-8-19-17/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)
• InChIKey: XCZRRTPGNORTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[2-(pyridin-2-ylthio)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.979653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6757965
• LogD (pH = 7.4): 2.6793227
• Log P: 2.6793678
• 摩尔折射率: 97.5647 cm^3
• 极化性: 38.089596 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6