1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}azetidin-3-ol

• ChemBase编号: 728901
• 分子式: C19H16ClFN2O
• 平均质量: 342.7945432
• 单一同位素质量: 342.09351904
• SMILES: n1c(c(CN2CC(C2)O)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: OC1CN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)F
• InChI: InChI=1S/C19H16ClFN2O/c20-15-3-1-2-13(7-15)19-14(9-23-10-17(24)11-23)6-12-4-5-16(21)8-18(12)22-19/h1-8,17,24H,9-11H2
• InChIKey: LKGGJKZBMNLSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}azetidin-3-ol
• 别名: 1-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.79251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6382174
• LogD (pH = 7.4): 3.931346
• Log P: 4.0502596
• 摩尔折射率: 92.3009 cm^3
• 极化性: 38.19038 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: 3.31
• LOG S: -3.52
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3