5-(bromomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole

• ChemBase编号: 306658
• 分子式: C6H10BrNO
• 平均质量: 192.0537
• 单一同位素质量: 190.99457595
• SMILES: N1=C(CC(O1)CBr)CC
• Canonical SMILES: BrCC1ON=C(C1)CC
• InChI: InChI=1S/C6H10BrNO/c1-2-5-3-6(4-7)9-8-5/h6H,2-4H2,1H3
• InChIKey: AVZKDSYPBXYOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(bromomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-(bromomethyl)-3-ethyl-4,5-dihydro-1,2-oxazole
• 别名: 5-(bromomethyl)-3-ethyl-4,5-dihydroisoxazole

登记号

• CAS号: 938458-87-8
• MDL号: MFCD09055206

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0376735
• LogD (pH = 7.4): 2.042291
• Log P: 2.04235
• 摩尔折射率: 39.263 cm^3
• 极化性: 15.310198 Å^3
• 极化表面积: 21.59 Å^2