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

• ChemBase编号: 638373
• 分子式: C13H12F2N2O3
• 平均质量: 282.2427864
• 单一同位素质量: 282.08159869
• SMILES: n1c(c2c(OC(F)F)cccc2)onc1C1COCC1
• Canonical SMILES: FC(Oc1ccccc1c1onc(n1)C1COCC1)F
• InChI: InChI=1S/C13H12F2N2O3/c14-13(15)19-10-4-2-1-3-9(10)12-16-11(17-20-12)8-5-6-18-7-8/h1-4,8,13H,5-7H2
• InChIKey: MMRRVGLENMYKNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9970615
• LogD (pH = 7.4): 2.9970615
• Log P: 2.9970615
• 摩尔折射率: 76.8679 cm^3
• 极化性: 25.087618 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.66
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4