6-fluoro-2-[(3-hydroxyazetidin-1-yl)methyl]quinolin-4-ol

• ChemBase编号: 644440
• 分子式: C13H13FN2O2
• 平均质量: 248.2529232
• 单一同位素质量: 248.09610589
• SMILES: c12c(nc(cc1O)CN1CC(C1)O)ccc(c2)F
• Canonical SMILES: OC1CN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C13H13FN2O2/c14-8-1-2-12-11(3-8)13(18)4-9(15-12)5-16-6-10(17)7-16/h1-4,10,17H,5-7H2,(H,15,18)
• InChIKey: VBXNPGZDVZCRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[(3-hydroxyazetidin-1-yl)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[(3-hydroxyazetidin-1-yl)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-[(3-hydroxyazetidin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.074181
• LogD (pH = 7.4): 1.1880316
• Log P: 1.1910459
• 摩尔折射率: 64.1906 cm^3
• 极化性: 25.979197 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.940394

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.02
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2