4-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 406332
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: n1c([nH]c(c1c1ccccc1)CCc1ccccc1)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1nc(c([nH]1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O/c25-19-13-17(14-22-19)21-23-18(12-11-15-7-3-1-4-8-15)20(24-21)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,25)(H,23,24)
• InChIKey: JBFPOBZNWRBSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 4-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.338355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8586626
• LogD (pH = 7.4): 3.3223808
• Log P: 3.333761
• 摩尔折射率: 98.2875 cm^3
• 极化性: 39.104755 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.2
• LOG S: -4.94
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5