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

• ChemBase编号: 839594
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cn(c2c1cccc2)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C20H25N3OS/c1-15-9-10-16(25-15)13-23(12-11-21(2)3)20(24)18-14-22(4)19-8-6-5-7-17(18)19/h5-10,14H,11-13H2,1-4H3
• InChIKey: GHAJJMWRLJAWAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.041677
• LogD (pH = 7.4): 2.797142
• Log P: 3.8955362
• 摩尔折射率: 105.4909 cm^3
• 极化性: 40.883102 Å^3
• 极化表面积: 28.48 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: 4.09
• LOG S: -5.29
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6