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

• ChemBase编号: 656253
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H19N5O4/c20-11(8-19-12(21)7-16-14(19)22)15-6-5-10-17-13(23-18-10)9-3-1-2-4-9/h9H,1-8H2,(H,15,20)(H,16,22)
• InChIKey: NCESSBCDODVYCG-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-1-yl)acetamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.158483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11404619
• LogD (pH = 7.4): -0.11412032
• Log P: -0.11404525
• 摩尔折射率: 79.227 cm^3
• 极化性: 29.837502 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: -1.06
• LOG S: -1.95
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6