methyl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate

• ChemBase编号: 310761
• 分子式: C18H14BrNO3
• 平均质量: 372.21266
• 单一同位素质量: 371.01570531
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)OC)ccc(c2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nc2c1cc(Br)cc2)c1ccc(cc1)OC
• InChI: InChI=1S/C18H14BrNO3/c1-22-13-6-3-11(4-7-13)17-10-15(18(21)23-2)14-9-12(19)5-8-16(14)20-17/h3-10H,1-2H3
• InChIKey: RIFJKCGGBHVJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
• IUPAC传统名: methyl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
• 别名: methyl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate

登记号

• CAS号: 355432-91-6
• MDL号: MFCD01549129

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7784977
• LogD (pH = 7.4): 4.778534
• Log P: 4.7785344
• 摩尔折射率: 90.8548 cm^3
• 极化性: 37.486893 Å^3
• 极化表面积: 48.42 Å^2