3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide

• ChemBase编号: 836813
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5O4/c22-13(7-6-11-14(23)20-16(24)18-11)17-9-8-12-19-15(25-21-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,22)(H2,18,20,23,24)
• InChIKey: CCMYGDWDICLOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.632599
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5777918
• LogD (pH = 7.4): 0.5753108
• Log P: 0.5778236
• 摩尔折射率: 97.5897 cm^3
• 极化性: 33.443287 Å^3
• 极化表面积: 126.22 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: 6
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.71
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 7