5-(5-chloro-2-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 531052
• 分子式: C12H10ClFN2O2
• 平均质量: 268.6714032
• 单一同位素质量: 268.04148347
• SMILES: n1c(c2c(ccc(c2)Cl)F)onc1C1COCC1
• Canonical SMILES: Clc1ccc(c(c1)c1onc(n1)C1COCC1)F
• InChI: InChI=1S/C12H10ClFN2O2/c13-8-1-2-10(14)9(5-8)12-15-11(16-18-12)7-3-4-17-6-7/h1-2,5,7H,3-4,6H2
• InChIKey: BFAYVHRBVKFXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-chloro-2-fluorophenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-chloro-2-fluorophenyl)-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): 3.0980904
• LogD (pH = 7.4): 3.0980904
• Log P: 3.0980904
• 摩尔折射率: 75.417 cm^3
• 极化性: 24.624851 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.96
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2