6-fluoro-2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]quinolin-4-ol

• ChemBase编号: 587232
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: c12c(nc(cc1O)CN1CC(O)COCC1)ccc(c2)F
• Canonical SMILES: OC1COCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C15H17FN2O3/c16-10-1-2-14-13(5-10)15(20)6-11(17-14)7-18-3-4-21-9-12(19)8-18/h1-2,5-6,12,19H,3-4,7-9H2,(H,17,20)
• InChIKey: RXXCUSHRKYTYSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9422035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36959326
• LogD (pH = 7.4): 1.1150131
• Log P: 1.1440704
• 摩尔折射率: 75.2341 cm^3
• 极化性: 30.36472 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -1.92
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 2