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

• ChemBase编号: 571080
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(onc1CCNc1oc(nn1)CCC)C1CC1
• Canonical SMILES: CCCc1nnc(o1)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C12H17N5O2/c1-2-3-10-15-16-12(18-10)13-7-6-9-14-11(19-17-9)8-4-5-8/h8H,2-7H2,1H3,(H,13,16)
• InChIKey: CSYGYXVETYGGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-[2-(5-cyclopropyl-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): 1.543935
• LogD (pH = 7.4): 1.5439291
• Log P: 1.5439446
• 摩尔折射率: 71.598 cm^3
• 极化性: 25.171225 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: 0.49
• LOG S: -1.54
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7