ethyl 4-[(2-chloropyridin-3-yl)oxy]-5,8-difluoroquinoline-3-carboxylate

• ChemBase编号: 95407
• 分子式: C17H11ClF2N2O3
• 平均质量: 364.7306464
• 单一同位素质量: 364.04262634
• SMILES: n1cc(c(c2c1c(ccc2F)F)Oc1c(nccc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Oc1cccnc1Cl)c(F)ccc2F
• InChI: InChI=1S/C17H11ClF2N2O3/c1-2-24-17(23)9-8-22-14-11(20)6-5-10(19)13(14)15(9)25-12-4-3-7-21-16(12)18/h3-8H,2H2,1H3
• InChIKey: BROIWVKCSQXWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chloropyridin-3-yl)oxy]-5,8-difluoroquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-[(2-chloropyridin-3-yl)oxy]-5,8-difluoroquinoline-3-carboxylate
• 别名: ethyl 4-[(2-chloro-3-pyridyl)oxy]-5,8-difluoroquinoline-3-carboxylate

登记号

• MDL号: MFCD00113944
• PubChem SID: 162082056
• PubChem CID: 2779720

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8834064
• LogD (pH = 7.4): 3.8834257
• Log P: 3.883426
• 摩尔折射率: 87.136 cm^3
• 极化性: 34.03065 Å^3
• 极化表面积: 61.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true