N-(2-hydroxyethyl)-1,3-dimethyl-N-(thiophen-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 649123
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)c2c(n1C)cccc2)Cc1cccs1
• InChI: InChI=1S/C18H20N2O2S/c1-13-15-7-3-4-8-16(15)19(2)17(13)18(22)20(9-10-21)12-14-6-5-11-23-14/h3-8,11,21H,9-10,12H2,1-2H3
• InChIKey: CJOYCGRILXOHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1,3-dimethyl-N-(thiophen-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1,3-dimethyl-N-(thiophen-2-ylmethyl)indole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-1,3-dimethyl-N-(2-thienylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9743512
• LogD (pH = 7.4): 2.9743514
• Log P: 2.9743514
• 摩尔折射率: 93.6265 cm^3
• 极化性: 36.280075 Å^3
• 极化表面积: 45.47 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: 1.81
• LOG S: -3.14
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5