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

• ChemBase编号: 92403
• 分子式: C9H8ClNO2
• 平均质量: 197.61832
• 单一同位素质量: 197.02435618
• SMILES: o1cc(c2nc(c(o2)C)CCl)cc1
• Canonical SMILES: ClCc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C9H8ClNO2/c1-6-8(4-10)11-9(13-6)7-2-3-12-5-7/h2-3,5H,4H2,1H3
• InChIKey: DPLMWANLVQCTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-2-(furan-3-yl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-(chloromethyl)-2-(furan-3-yl)-5-methyl-1,3-oxazole
• 别名: 4-Chloromethyl-5-methyl-2-(furan-3-yl)oxazole 95%

登记号

• MDL号: MFCD08056338
• PubChem SID: 162079101
• PubChem CID: 26967679

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.948426
• LogD (pH = 7.4): 1.9484283
• Log P: 1.9484283
• 摩尔折射率: 58.8768 cm^3
• 极化性: 18.932951 Å^3
• 极化表面积: 39.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true