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

• ChemBase编号: 474834
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C19H22N2O3S/c1-12-4-6-15(25-12)11-21(8-9-22)19(23)18-13(2)16-10-14(24-3)5-7-17(16)20-18/h4-7,10,20,22H,8-9,11H2,1-3H3
• InChIKey: QYMMQJRMHWAXHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.774951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2388647
• LogD (pH = 7.4): 3.2388647
• Log P: 3.2388647
• 摩尔折射率: 100.2493 cm^3
• 极化性: 38.79804 Å^3
• 极化表面积: 65.56 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: 2
• Log P: 1.79
• LOG S: -3.34
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6