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

• ChemBase编号: 467778
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5O4/c21-12(8-20-9-13(22)18-15(20)23)16-7-6-11-17-14(24-19-11)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,21)(H,18,22,23)
• InChIKey: XWWVFDGPRFFSCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17358598
• LogD (pH = 7.4): 0.17101897
• Log P: 0.17361882
• 摩尔折射率: 93.2867 cm^3
• 极化性: 31.616726 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.71
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6