N-{4-[1-(5-oxo-1-propylpyrrolidin-3-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide

• ChemBase编号: 632751
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(NC(=O)C)cc1)C1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)n1cnc(c1c1ccc(cc1)NC(=O)C)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-3-13-27-15-21(14-22(27)30)28-16-25-23(18-7-5-4-6-8-18)24(28)19-9-11-20(12-10-19)26-17(2)29/h4-12,16,21H,3,13-15H2,1-2H3,(H,26,29)
• InChIKey: CEYDANCBYXCRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[1-(5-oxo-1-propylpyrrolidin-3-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[3-(5-oxo-1-propylpyrrolidin-3-yl)-5-phenylimidazol-4-yl]phenyl}acetamide
• 别名: N-{4-[1-(5-oxo-1-propylpyrrolidin-3-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.157243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8020945
• LogD (pH = 7.4): 3.0351918
• Log P: 3.0394425
• 摩尔折射率: 117.9238 cm^3
• 极化性: 47.32867 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.95
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6