N-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 753321
• 分子式: C14H12ClN5O4
• 平均质量: 349.72918
• 单一同位素质量: 349.05778157
• SMILES: c1(nc(on1)CNC(=O)CC1C(=O)NC(=O)N1)c1c(Cl)cccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C14H12ClN5O4/c15-8-4-2-1-3-7(8)12-18-11(24-20-12)6-16-10(21)5-9-13(22)19-14(23)17-9/h1-4,9H,5-6H2,(H,16,21)(H2,17,19,22,23)
• InChIKey: VWIYUXDJJIBLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.609635
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.67689836
• LogD (pH = 7.4): 0.67428404
• Log P: 0.6769318
• 摩尔折射率: 93.0659 cm^3
• 极化性: 31.756037 Å^3
• 极化表面积: 126.22 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: 6
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.88
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 5