2-{[bis(2-hydroxyethyl)amino]methyl}-8-fluoroquinolin-4-ol

• ChemBase编号: 551357
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: c12nc(cc(c1cccc2F)O)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cc(O)c2c(n1)c(F)ccc2)CCO
• InChI: InChI=1S/C14H17FN2O3/c15-12-3-1-2-11-13(20)8-10(16-14(11)12)9-17(4-6-18)5-7-19/h1-3,8,18-19H,4-7,9H2,(H,16,20)
• InChIKey: LOHJAROWCRENFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[bis(2-hydroxyethyl)amino]methyl}-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[bis(2-hydroxyethyl)amino]methyl}-8-fluoroquinolin-4-ol
• 别名: 2-{[bis(2-hydroxyethyl)amino]methyl}-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.972982
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.70156574
• LogD (pH = 7.4): 0.51025015
• Log P: 0.6127017
• 摩尔折射率: 72.7817 cm^3
• 极化性: 29.184395 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -1.78
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6