1-(3-fluorophenyl)-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-2-one

• ChemBase编号: 498166
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: n1c([nH]c(c1c1ccccc1)C)C1CN(C(=O)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)N1CC(CC1=O)c1[nH]c(c(n1)c1ccccc1)C
• InChI: InChI=1S/C20H18FN3O/c1-13-19(14-6-3-2-4-7-14)23-20(22-13)15-10-18(25)24(12-15)17-9-5-8-16(21)11-17/h2-9,11,15H,10,12H2,1H3,(H,22,23)
• InChIKey: LAJQTXXPSJOHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-fluorophenyl)-4-(4-methyl-5-phenyl-3H-imidazol-2-yl)pyrrolidin-2-one
• 别名: 1-(3-fluorophenyl)-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.509954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7086873
• LogD (pH = 7.4): 3.2424753
• Log P: 3.2572024
• 摩尔折射率: 93.9582 cm^3
• 极化性: 36.92982 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.73
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3