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

• ChemBase编号: 672625
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)CC1NC(=O)NC1=O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C14H21N5O4/c1-4-19(7-10-16-11(23-18-10)5-8(2)3)12(20)6-9-13(21)17-14(22)15-9/h8-9H,4-7H2,1-3H3,(H2,15,17,21,22)
• InChIKey: ZBBZBTYXEKNTJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.611333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2318816
• LogD (pH = 7.4): 0.22927648
• Log P: 0.23191495
• 摩尔折射率: 80.8962 cm^3
• 极化性: 30.539295 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -0.64
• LOG S: -2.32
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 7