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

• ChemBase编号: 344856
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H19N5O4/c20-11(7-9-12(21)18-14(22)16-9)15-6-5-10-17-13(23-19-10)8-3-1-2-4-8/h8-9H,1-7H2,(H,15,20)(H2,16,18,21,22)
• InChIKey: CBTDZUBRKWYVPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.597437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.015825555
• LogD (pH = 7.4): 0.013135986
• Log P: 0.015859969
• 摩尔折射率: 78.775 cm^3
• 极化性: 29.837502 Å^3
• 极化表面积: 126.22 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: 3
• Log P: -1.23
• LOG S: -1.8
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6