2-(1H-imidazol-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 560437
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)C(n2cncc2)C)cc1
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C17H20N4O2/c1-13(20-10-8-18-12-20)17(23)19-11-14-4-6-15(7-5-14)21-9-2-3-16(21)22/h4-8,10,12-13H,2-3,9,11H2,1H3,(H,19,23)
• InChIKey: UFYURURJCWLUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}propanamide
• 别名: 2-(1H-imidazol-1-yl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.941174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0749913
• LogD (pH = 7.4): 0.53893894
• Log P: 0.5951854
• 摩尔折射率: 86.6937 cm^3
• 极化性: 33.147686 Å^3
• 极化表面积: 67.23 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: 1.05
• LOG S: -3.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5