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

• ChemBase编号: 394636
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C14H19N5O4/c20-10(7-19-8-11(21)16-14(19)22)15-6-12-17-13(18-23-12)9-4-2-1-3-5-9/h9H,1-8H2,(H,15,20)(H,16,21,22)
• InChIKey: WMCDUFAKEUPHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.616491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11538067
• LogD (pH = 7.4): 0.11280674
• Log P: 0.1154136
• 摩尔折射率: 79.1286 cm^3
• 极化性: 29.836357 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: -0.23
• LOG S: -2.66
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5