1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 240615
• 分子式: C8H11NO2
• 平均质量: 153.17844
• 单一同位素质量: 153.0789786
• SMILES: c1(c(onc1CC)C)C(=O)C
• Canonical SMILES: CCc1noc(c1C(=O)C)C
• InChI: InChI=1S/C8H11NO2/c1-4-7-8(5(2)10)6(3)11-9-7/h4H2,1-3H3
• InChIKey: BKFQPAPZRAPACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)ethanone
• 别名: 1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)ethan-1-one

登记号

• MDL号: MFCD22392180
• PubChem SID: 164296525
• PubChem CID: 12720320

理论计算性质

• Acid pKa: 14.580147
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9268964
• LogD (pH = 7.4): 0.92690593
• Log P: 0.92690605
• 摩尔折射率: 42.2709 cm^3
• 极化性: 15.450862 Å^3
• 极化表面积: 43.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.145

产品相关信息

• 纯度: 95%