2-(2-ethyl-1H-imidazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 826869
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cn1c(ncc1)CC)C
• Canonical SMILES: CCc1nccn1CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C20H26N4O/c1-5-17-14(4)16-10-13(3)9-15(20(16)23-17)11-22-19(25)12-24-8-7-21-18(24)6-2/h7-10,23H,5-6,11-12H2,1-4H3,(H,22,25)
• InChIKey: IWOQCACPKLUMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-ethylimidazol-1-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(2-ethyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.549275
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3864737
• LogD (pH = 7.4): 3.1936536
• Log P: 3.3689308
• 摩尔折射率: 101.2358 cm^3
• 极化性: 39.420673 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6