6-fluoro-2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 384643
• 分子式: C19H16F2N2O
• 平均质量: 326.3399464
• 单一同位素质量: 326.12306958
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H16F2N2O/c20-13-3-1-12(2-4-13)18-7-8-23(18)11-15-10-19(24)16-9-14(21)5-6-17(16)22-15/h1-6,9-10,18H,7-8,11H2,(H,22,24)
• InChIKey: RWUGMFUZTSKHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.941503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1806166
• LogD (pH = 7.4): 3.7886302
• Log P: 3.8082826
• 摩尔折射率: 87.5927 cm^3
• 极化性: 34.59523 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.37
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3