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

• ChemBase编号: 359358
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(n1C)ccc(c2)OC)Cc1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-14-5-7-17(26-14)13-22(9-10-24-3)20(23)19-12-15-11-16(25-4)6-8-18(15)21(19)2/h5-8,11-12H,9-10,13H2,1-4H3
• InChIKey: ZAUOPXRYAMVLOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5922458
• LogD (pH = 7.4): 3.592246
• Log P: 3.592246
• 摩尔折射率: 104.856 cm^3
• 极化性: 40.70778 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: 2.24
• LOG S: -3.83
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7