ethyl 5-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

• ChemBase编号: 92867
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: n1c2n(c(ccc2)C)c(c1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(nc2n1c(C)ccc2)c1ccccc1
• InChI: InChI=1S/C17H16N2O2/c1-3-21-17(20)16-15(13-9-5-4-6-10-13)18-14-11-7-8-12(2)19(14)16/h4-11H,3H2,1-2H3
• InChIKey: FEMCXABXVNOHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
• 别名: Ethyl 5-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

登记号

• MDL号: MFCD03265216
• PubChem SID: 162079565
• PubChem CID: 2736445

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.267949
• LogD (pH = 7.4): 3.2724152
• Log P: 3.2724724
• 摩尔折射率: 82.5017 cm^3
• 极化性: 32.29653 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true