2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 678480
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H24N4O4/c1-2-9-23-18(26)15(21-19(23)27)11-16(24)20-12-13-5-7-14(8-6-13)22-10-3-4-17(22)25/h5-8,15H,2-4,9-12H2,1H3,(H,20,24)(H,21,27)
• InChIKey: FAAGRJZMHVODOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[4-(2-oxopyrrolidin-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.51837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.049723834
• LogD (pH = 7.4): 0.049691558
• Log P: 0.04972425
• 摩尔折射率: 97.9504 cm^3
• 极化性: 37.693485 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.95
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 7