2-{[ethyl(4-hydroxybutyl)amino]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 644114
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: c12c(nc(cc1O)CN(CC)CCCCO)ccc(c2)F
• Canonical SMILES: OCCCCN(Cc1cc(O)c2c(n1)ccc(c2)F)CC
• InChI: InChI=1S/C16H21FN2O2/c1-2-19(7-3-4-8-20)11-13-10-16(21)14-9-12(17)5-6-15(14)18-13/h5-6,9-10,20H,2-4,7-8,11H2,1H3,(H,18,21)
• InChIKey: COBFJIKMWCTPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[ethyl(4-hydroxybutyl)amino]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[ethyl(4-hydroxybutyl)amino]methyl}-6-fluoroquinolin-4-ol
• 别名: 2-{[ethyl(4-hydroxybutyl)amino]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.011281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.021483615
• LogD (pH = 7.4): 1.6854582
• Log P: 2.2369342
• 摩尔折射率: 80.748 cm^3
• 极化性: 32.225418 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.64
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7