N-(2-hydroxyethyl)-3,5,7-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 517084
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1c(ccs1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1sccc1C
• InChI: InChI=1S/C20H24N2O2S/c1-12-9-14(3)18-16(10-12)15(4)19(21-18)20(24)22(6-7-23)11-17-13(2)5-8-25-17/h5,8-10,21,23H,6-7,11H2,1-4H3
• InChIKey: SGPDQHTXPXDAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3,5,7-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-3,5,7-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-3,5,7-trimethyl-N-[(3-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.032776
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2909393
• LogD (pH = 7.4): 4.2909393
• Log P: 4.2909393
• 摩尔折射率: 103.8534 cm^3
• 极化性: 39.80542 Å^3
• 极化表面积: 56.33 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: 2
• Log P: 2.8
• LOG S: -4.19
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5