2-({[(2,4-dimethoxyphenyl)methyl]amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 415401
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: c12c(nc(cc1O)CNCc1c(cc(cc1)OC)OC)ccc(c2)F
• Canonical SMILES: COc1cc(OC)ccc1CNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H19FN2O3/c1-24-15-5-3-12(19(9-15)25-2)10-21-11-14-8-18(23)16-7-13(20)4-6-17(16)22-14/h3-9,21H,10-11H2,1-2H3,(H,22,23)
• InChIKey: QCWMZCBTCWXZTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.954301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.483565
• LogD (pH = 7.4): 2.8562675
• Log P: 3.0189884
• 摩尔折射率: 92.4414 cm^3
• 极化性: 37.025005 Å^3
• 极化表面积: 63.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.63
• 极化表面积: 63.61 Å^2