N-(2-hydroxyethyl)-6-methoxy-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 477684
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc2c(n1C)cc(cc2)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C19H22N2O3S/c1-13-4-7-16(25-13)12-21(8-9-22)19(23)18-10-14-5-6-15(24-3)11-17(14)20(18)2/h4-7,10-11,22H,8-9,12H2,1-3H3
• InChIKey: AWELNKRTVBBYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-6-methoxy-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6-methoxy-1-methyl-N-[(5-methylthiophen-2-yl)methyl]indole-2-carboxamide
• 别名: N-(2-hydroxyethyl)-6-methoxy-1-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9491193
• LogD (pH = 7.4): 2.9491193
• Log P: 2.9491193
• 摩尔折射率: 100.1048 cm^3
• 极化性: 38.794117 Å^3
• 极化表面积: 54.7 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: 1.73
• LOG S: -3.29
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 6