2-{1-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

• ChemBase编号: 539918
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(n(cnc1c1ccccc1)CC1CN(C(=O)C1)CC)c1c(C(=O)O)cccc1
• Canonical SMILES: CCN1CC(CC1=O)Cn1cnc(c1c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-2-25-13-16(12-20(25)27)14-26-15-24-21(17-8-4-3-5-9-17)22(26)18-10-6-7-11-19(18)23(28)29/h3-11,15-16H,2,12-14H2,1H3,(H,28,29)
• InChIKey: YTPZKXBOHHRCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid
• IUPAC传统名: 2-{3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-5-phenylimidazol-4-yl}benzoic acid
• 别名: 2-{1-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2739196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.290814
• LogD (pH = 7.4): -0.1892834
• Log P: 1.6320689
• 摩尔折射率: 110.887 cm^3
• 极化性: 44.755875 Å^3
• 极化表面积: 75.43 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: 2.74
• LOG S: -4.38
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6