2-(1H-imidazol-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 536163
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)c1c(c2ncc[nH]2)cccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1ncc[nH]1)C)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20N4O/c1-14(19-13-15-7-3-6-10-18(15)24-19)25(2)21(26)17-9-5-4-8-16(17)20-22-11-12-23-20/h3-14,24H,1-2H3,(H,22,23)
• InChIKey: XUHKXWHGHDYHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylbenzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.353941
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.771813
• LogD (pH = 7.4): 3.3184166
• Log P: 3.3373497
• 摩尔折射率: 112.9816 cm^3
• 极化性: 40.61545 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.07
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4