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

• ChemBase编号: 567151
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1ccc(s1)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-5-8-18-17(11-13)15(3)19(21-18)20(23)22(9-10-24-4)12-16-7-6-14(2)25-16/h5-8,11,21H,9-10,12H2,1-4H3
• InChIKey: RJHLVKMBPPWQKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.737016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.553084
• LogD (pH = 7.4): 4.553084
• Log P: 4.553084
• 摩尔折射率: 103.5785 cm^3
• 极化性: 39.96027 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 2.85
• LOG S: -4.23
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6