1-ethyl-4-[5-(8-hydroxyquinolin-2-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one

• ChemBase编号: 847927
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c1(n(cnc1c1ccccc1)C1CC(=O)N(C1)CC)c1nc2c(O)cccc2cc1
• Canonical SMILES: CCN1CC(CC1=O)n1cnc(c1c1ccc2c(n1)c(O)ccc2)c1ccccc1
• InChI: InChI=1S/C24H22N4O2/c1-2-27-14-18(13-21(27)30)28-15-25-23(16-7-4-3-5-8-16)24(28)19-12-11-17-9-6-10-20(29)22(17)26-19/h3-12,15,18,29H,2,13-14H2,1H3
• InChIKey: AKAOGIGLKCEWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[5-(8-hydroxyquinolin-2-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[5-(8-hydroxyquinolin-2-yl)-4-phenylimidazol-1-yl]pyrrolidin-2-one
• 别名: 1-ethyl-4-[5-(8-hydroxyquinolin-2-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.2727585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4438884
• LogD (pH = 7.4): 3.5123353
• Log P: 3.5191493
• 摩尔折射率: 114.067 cm^3
• 极化性: 47.895382 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.1
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4