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

• ChemBase编号: 307294
• 分子式: C12H12ClNO
• 平均质量: 221.68278
• 单一同位素质量: 221.06074169
• SMILES: n1c(oc(c1CCl)C)c1cc(ccc1)C
• Canonical SMILES: ClCc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C12H12ClNO/c1-8-4-3-5-10(6-8)12-14-11(7-13)9(2)15-12/h3-6H,7H2,1-2H3
• InChIKey: CZFJTOSWONKWDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 521266-92-2
• MDL号: MFCD09055320

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3215995
• LogD (pH = 7.4): 3.321604
• Log P: 3.3216043
• 摩尔折射率: 71.4046 cm^3
• 极化性: 23.764385 Å^3
• 极化表面积: 26.03 Å^2