5-[3-(4-fluorophenyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 661037
• 分子式: C18H15FN2O2
• 平均质量: 310.3223032
• 单一同位素质量: 310.11175595
• SMILES: n1c(noc1c1cc(c2ccc(cc2)F)ccc1)C1COCC1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H15FN2O2/c19-16-6-4-12(5-7-16)13-2-1-3-14(10-13)18-20-17(21-23-18)15-8-9-22-11-15/h1-7,10,15H,8-9,11H2
• InChIKey: UZCIQHQGOXQGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-(4-fluorophenyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(4'-fluorobiphenyl-3-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1908565
• LogD (pH = 7.4): 4.190857
• Log P: 4.190857
• 摩尔折射率: 95.7484 cm^3
• 极化性: 33.55405 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.38
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3