3-(2-fluorophenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 636814
• 分子式: C16H15FN4O3
• 平均质量: 330.3137032
• 单一同位素质量: 330.11281858
• SMILES: c1(nc(on1)CCc1nc(no1)C1COCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(n1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H15FN4O3/c17-12-4-2-1-3-11(12)16-19-14(24-21-16)6-5-13-18-15(20-23-13)10-7-8-22-9-10/h1-4,10H,5-9H2
• InChIKey: ULMGCTBAFHLSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-fluorophenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-(2-fluorophenyl)-5-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.034569
• LogD (pH = 7.4): 3.0345693
• Log P: 3.0345693
• 摩尔折射率: 94.7268 cm^3
• 极化性: 31.00144 Å^3
• 极化表面积: 87.07 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: 7
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5