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

• ChemBase编号: 306887
• 分子式: C12H12ClNO2
• 平均质量: 237.68218
• 单一同位素质量: 237.05565631
• SMILES: n1c(oc(c1CCl)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc(c(o1)C)CCl
• InChI: InChI=1S/C12H12ClNO2/c1-8-11(7-13)14-12(16-8)9-4-3-5-10(6-9)15-2/h3-6H,7H2,1-2H3
• InChIKey: VWFGBAZRKXYFCO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 755030-85-4
• MDL号: MFCD09835601

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6505072
• LogD (pH = 7.4): 2.6505115
• Log P: 2.6505115
• 摩尔折射率: 72.8266 cm^3
• 极化性: 24.530453 Å^3
• 极化表面积: 35.26 Å^2