(6-bromo-2-methoxyquinolin-3-yl)(3-chloro-4-fluorophenyl)methanol

• ChemBase编号: 118838
• 分子式: C17H12BrClFNO2
• 平均质量: 396.6380832
• 单一同位素质量: 394.97239653
• SMILES: c1(c(nc2c(c1)cc(cc2)Br)OC)C(c1cc(c(cc1)F)Cl)O
• Canonical SMILES: COc1nc2ccc(cc2cc1C(c1ccc(c(c1)Cl)F)O)Br
• InChI: InChI=1S/C17H12BrClFNO2/c1-23-17-12(7-10-6-11(18)3-5-15(10)21-17)16(22)9-2-4-14(20)13(19)8-9/h2-8,16,22H,1H3
• InChIKey: XMPAREHMHYGKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-bromo-2-methoxyquinolin-3-yl)(3-chloro-4-fluorophenyl)methanol
• IUPAC传统名: (6-bromo-2-methoxyquinolin-3-yl)(3-chloro-4-fluorophenyl)methanol
• 别名: (6-bromo-2-methoxyquinolin-3-yl)(3-chloro-4-fluorophenyl)methanol

登记号

• MDL号: MFCD14584908
• PubChem SID: 162102827
• PubChem CID: 45505683

理论计算性质

• Acid pKa: 13.152449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1000624
• LogD (pH = 7.4): 5.1000752
• Log P: 5.100076
• 摩尔折射率: 90.4987 cm^3
• 极化性: 35.853752 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 分配系数: 5.506

产品相关信息

• 纯度: 95+%