5-cyclobutyl-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 458260
• 分子式: C15H13F2N5O2
• 平均质量: 333.2928264
• 单一同位素质量: 333.10373112
• SMILES: c1(nc(no1)CNc1oc(nn1)C1CCC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1onc(n1)CNc1nnc(o1)C1CCC1)F
• InChI: InChI=1S/C15H13F2N5O2/c16-9-5-2-6-10(17)12(9)14-19-11(22-24-14)7-18-15-21-20-13(23-15)8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,18,21)
• InChIKey: YXIDKPKIPJRBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 8.695351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8412073
• LogD (pH = 7.4): 2.8207762
• Log P: 2.8414752
• 摩尔折射率: 93.3654 cm^3
• 极化性: 29.543907 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.61
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5