3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

• ChemBase编号: 279995
• 分子式: C10H8ClFN2O
• 平均质量: 226.6347232
• 单一同位素质量: 226.03091879
• SMILES: n1c(onc1CCl)c1cc(c(cc1)C)F
• Canonical SMILES: ClCc1noc(n1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C10H8ClFN2O/c1-6-2-3-7(4-8(6)12)10-13-9(5-11)14-15-10/h2-4H,5H2,1H3
• InChIKey: QWORMBRLZMRGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
• 别名: 3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD08445171
• PubChem SID: 164335905
• PubChem CID: 16228587

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5809374
• LogD (pH = 7.4): 3.5809374
• Log P: 3.5809374
• 摩尔折射率: 66.4109 cm^3
• 极化性: 20.89185 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.8

产品相关信息

• 纯度: 95%