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

• ChemBase编号: 314745
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(onc1CCNc1oc(nn1)C1CCC1)c1ccccc1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-2-5-11(6-3-1)14-18-13(21-23-14)9-10-17-16-20-19-15(22-16)12-7-4-8-12/h1-3,5-6,12H,4,7-10H2,(H,17,20)
• InChIKey: BOKJGKHHNWVVSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.746317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.738305
• LogD (pH = 7.4): 2.7382953
• Log P: 2.7383142
• 摩尔折射率: 97.632 cm^3
• 极化性: 31.7509 Å^3
• 极化表面积: 89.87 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: 1
• Log P: 2.57
• LOG S: -3.78
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6