ethyl 4-methyl-2-(methylamino)-1,3-oxazole-5-carboxylate

• ChemBase编号: 247758
• 分子式: C8H12N2O3
• 平均质量: 184.19248
• 单一同位素质量: 184.08479225
• SMILES: c1(c(nc(o1)NC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc(nc1C)NC
• InChI: InChI=1S/C8H12N2O3/c1-4-12-7(11)6-5(2)10-8(9-3)13-6/h4H2,1-3H3,(H,9,10)
• InChIKey: CONYDDRYGDXVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-(methylamino)-1,3-oxazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-(methylamino)-1,3-oxazole-5-carboxylate
• 别名: ethyl 4-methyl-2-(methylamino)-1,3-oxazole-5-carboxylate

登记号

• PubChem SID: 164303668
• PubChem CID: 71758298

理论计算性质

• Acid pKa: 13.276016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48382118
• LogD (pH = 7.4): 0.483821
• Log P: 0.48382154
• 摩尔折射率: 47.6774 cm^3
• 极化性: 17.42813 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 103 - 105°C
• 疏水性(logP): 1.298

产品相关信息

• 纯度: 95%