N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 706842
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCC(c1sccc1)O)C)C
• Canonical SMILES: OC(c1cccs1)CNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H18N2O2S/c1-10-11(2)19-16-12(10)5-3-6-13(16)17(21)18-9-14(20)15-7-4-8-22-15/h3-8,14,19-20H,9H2,1-2H3,(H,18,21)
• InChIKey: BYSJMCSLVBYUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-[2-hydroxy-2-(2-thienyl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6500225
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8663263
• LogD (pH = 7.4): 2.866326
• Log P: 2.8663263
• 摩尔折射率: 88.7755 cm^3
• 极化性: 34.43529 Å^3
• 极化表面积: 65.12 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: 3
• Log P: 2.55
• LOG S: -3.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4