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

• ChemBase编号: 466625
• 分子式: C14H13N5O4
• 平均质量: 315.28412
• 单一同位素质量: 315.09675392
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H13N5O4/c20-10(8-19-12(21)7-16-14(19)22)15-6-11-17-18-13(23-11)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,20)(H,16,22)
• InChIKey: HLSAHQXSFXOHHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.46416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5279785
• LogD (pH = 7.4): -1.5280145
• Log P: -1.5279781
• 摩尔折射率: 88.7131 cm^3
• 极化性: 29.791605 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -1.62
• LOG S: -1.43
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5