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

• ChemBase编号: 588966
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)Cn1c(ncc1)CC)C)c1ccccc1
• Canonical SMILES: CCc1nccn1CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c1-4-21-25-10-11-28(21)15-22(29)26-14-19-12-16(2)13-20-17(3)23(27-24(19)20)18-8-6-5-7-9-18/h5-13,27H,4,14-15H2,1-3H3,(H,26,29)
• InChIKey: BAAMSVMKLXKWGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428256
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2316165
• LogD (pH = 7.4): 4.0387964
• Log P: 4.2140737
• 摩尔折射率: 116.5758 cm^3
• 极化性: 46.831013 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: 3.91
• LOG S: -5.36
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6