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

• ChemBase编号: 489977
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c2cc(OC)ccc2n(c1C)C)Cc1sccc1C
• InChI: InChI=1S/C21H26N2O3S/c1-14-8-11-27-19(14)13-23(9-10-25-4)21(24)20-15(2)22(3)18-7-6-16(26-5)12-17(18)20/h6-8,11-12H,9-10,13H2,1-5H3
• InChIKey: HOMLUHNENNLTPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7393668
• LogD (pH = 7.4): 3.7393668
• Log P: 3.7393668
• 摩尔折射率: 110.1131 cm^3
• 极化性: 42.466614 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.63
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7