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

• ChemBase编号: 512139
• 分子式: C13H12F2N2O3
• 平均质量: 282.2427864
• 单一同位素质量: 282.08159869
• SMILES: n1c(noc1c1ccc(OC(F)F)cc1)C1COCC1
• Canonical SMILES: FC(Oc1ccc(cc1)c1onc(n1)C1COCC1)F
• InChI: InChI=1S/C13H12F2N2O3/c14-13(15)19-10-3-1-8(2-4-10)12-16-11(17-20-12)9-5-6-18-7-9/h1-4,9,13H,5-7H2
• InChIKey: SQLJCRMVBLNZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(difluoromethoxy)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[4-(difluoromethoxy)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[4-(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: 25.080345 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: 2.08
• LOG S: -3.04
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4