N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 700590
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: n1c(onc1CCNc1oc(nn1)CCC)C1CCC1
• Canonical SMILES: CCCc1nnc(o1)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C13H19N5O2/c1-2-4-11-16-17-13(19-11)14-8-7-10-15-12(20-18-10)9-5-3-6-9/h9H,2-8H2,1H3,(H,14,17)
• InChIKey: OVNSUFINCQUDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.836483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.964174
• LogD (pH = 7.4): 1.9641683
• Log P: 1.9641838
• 摩尔折射率: 76.199 cm^3
• 极化性: 26.99413 Å^3
• 极化表面积: 89.87 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: 1
• Log P: 1.45
• LOG S: -2.46
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7