ethyl 2-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-oxoacetate

• ChemBase编号: 247542
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c1(c(nc2n1cccc2)c1ccc(cc1)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1c(nc2n1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C18H16N2O3/c1-3-23-18(22)17(21)16-15(13-9-7-12(2)8-10-13)19-14-6-4-5-11-20(14)16/h4-11H,3H2,1-2H3
• InChIKey: YWOUBJPQERHRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-oxoacetate
• IUPAC传统名: ethyl 2-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-oxoacetate
• 别名: ethyl [2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl](oxo)acetate

登记号

• MDL号: MFCD06386701
• PubChem SID: 164303452
• PubChem CID: 4962038

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4745946
• LogD (pH = 7.4): 3.4792647
• Log P: 3.4793246
• 摩尔折射率: 87.3347 cm^3
• 极化性: 34.191933 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 116 - 118°C
• 疏水性(logP): 3.995

产品相关信息

• 纯度: 95%