[2-(4-bromophenyl)-6-fluoro-3-methylquinolin-4-yl]methanol

• ChemBase编号: 795988
• 分子式: C17H13BrFNO
• 平均质量: 346.1936232
• 单一同位素质量: 345.01645426
• SMILES: C(O)c1c2c(ccc(c2)F)nc(c1C)c1ccc(cc1)Br
• Canonical SMILES: OCc1c(C)c(nc2c1cc(F)cc2)c1ccc(cc1)Br
• InChI: InChI=1S/C17H13BrFNO/c1-10-15(9-21)14-8-13(19)6-7-16(14)20-17(10)11-2-4-12(18)5-3-11/h2-8,21H,9H2,1H3
• InChIKey: MJVCEBIIIUEIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-bromophenyl)-6-fluoro-3-methylquinolin-4-yl]methanol
• IUPAC传统名: [2-(4-bromophenyl)-6-fluoro-3-methylquinolin-4-yl]methanol
• 别名: (2-(4-bromophenyl)-6-fluoro-3-methylquinolin-4-yl)methanol

理论计算性质

• Acid pKa: 15.03097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.819481
• LogD (pH = 7.4): 4.821477
• Log P: 4.821502
• 摩尔折射率: 84.4398 cm^3
• 极化性: 34.4133 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%