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

• ChemBase编号: 759965
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: c1(nc(on1)C=C(C)C)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: CC(=Cc1onc(n1)C1(COCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H17FN2O2/c1-11(2)9-14-18-15(19-21-14)16(7-8-20-10-16)12-3-5-13(17)6-4-12/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: BGOKAXRUTQVAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-(2-methylprop-1-en-1-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-(2-methylprop-1-en-1-yl)-1,2,4-oxadiazole
• 别名: 3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-5-(2-methylprop-1-en-1-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): 3.9519427
• LogD (pH = 7.4): 3.9519427
• Log P: 3.9519427
• 摩尔折射率: 89.6449 cm^3
• 极化性: 29.161928 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: 3.13
• LOG S: -3.98
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3