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

• ChemBase编号: 392115
• 分子式: C14H13N5O4
• 平均质量: 315.28412
• 单一同位素质量: 315.09675392
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H13N5O4/c20-11(6-9-12(21)18-14(22)16-9)15-7-10-17-13(23-19-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,20)(H2,16,18,21,22)
• InChIKey: PFNPXGHAUPPYPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.615302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11271066
• LogD (pH = 7.4): 0.11012929
• Log P: 0.11274368
• 摩尔折射率: 88.1353 cm^3
• 极化性: 29.79145 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: -0.7
• LOG S: -2.21
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 5