3-(2-ethyl-1H-imidazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide

• ChemBase编号: 641511
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1c(ncc1)CC)CCc1ccc(F)cc1
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-2-18-22-9-12-24(18)11-8-19(26)23-17-13-20(27)25(14-17)10-7-15-3-5-16(21)6-4-15/h3-6,9,12,17H,2,7-8,10-11,13-14H2,1H3,(H,23,26)
• InChIKey: VMAAIANLSMUXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.69
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.43931076
• LogD (pH = 7.4): 1.2363255
• Log P: 1.4332659
• 摩尔折射率: 100.1648 cm^3
• 极化性: 38.294743 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.102308
• 质子受体: 3