N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 842679
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C1(=O)N(CCC1C(=O)NCc1c(n2cncc2)cccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C21H20N4O2/c26-20(18-10-12-25(21(18)27)17-7-2-1-3-8-17)23-14-16-6-4-5-9-19(16)24-13-11-22-15-24/h1-9,11,13,15,18H,10,12,14H2,(H,23,26)
• InChIKey: ODGFTRHSBZBDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.111624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4662595
• LogD (pH = 7.4): 1.9087011
• Log P: 1.9410752
• 摩尔折射率: 112.5038 cm^3
• 极化性: 39.73052 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5