5-methoxy-1-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 857469
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1cscc1)CC(C)C
• InChI: InChI=1S/C20H24N2O2S/c1-14(2)11-22(12-15-7-8-25-13-15)20(23)19-10-16-9-17(24-4)5-6-18(16)21(19)3/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: GUMZPINNZZBAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)indole-2-carboxamide
• 别名: N-isobutyl-5-methoxy-1-methyl-N-(3-thienylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.105224
• LogD (pH = 7.4): 4.1052246
• Log P: 4.1052246
• 摩尔折射率: 102.7163 cm^3
• 极化性: 40.097187 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.51
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6