4-(chloromethyl)-2-(3-fluorophenyl)-5-methyl-1,3-oxazole

• ChemBase编号: 306884
• 分子式: C11H9ClFNO
• 平均质量: 225.6466632
• 单一同位素质量: 225.03566981
• SMILES: n1c(oc(c1CCl)C)c1cc(F)ccc1
• Canonical SMILES: ClCc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C11H9ClFNO/c1-7-10(6-12)14-11(15-7)8-3-2-4-9(13)5-8/h2-5H,6H2,1H3
• InChIKey: QOZYCDPIFFXHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-2-(3-fluorophenyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-(chloromethyl)-2-(3-fluorophenyl)-5-methyl-1,3-oxazole
• 别名: 4-(chloromethyl)-2-(3-fluorophenyl)-5-methyl-1,3-oxazole

登记号

• CAS号: 884504-76-1
• MDL号: MFCD05864509

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9508805
• LogD (pH = 7.4): 2.9508846
• Log P: 2.9508846
• 摩尔折射率: 66.5798 cm^3
• 极化性: 21.707397 Å^3
• 极化表面积: 26.03 Å^2