8-chloro-2-[({[4-(hydroxymethyl)phenyl]methyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 462660
• 分子式: C18H17ClN2O2
• 平均质量: 328.79278
• 单一同位素质量: 328.09785547
• SMILES: c12c(c(cc(n1)CNCc1ccc(cc1)CO)O)cccc2Cl
• Canonical SMILES: OCc1ccc(cc1)CNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H17ClN2O2/c19-16-3-1-2-15-17(23)8-14(21-18(15)16)10-20-9-12-4-6-13(11-22)7-5-12/h1-8,20,22H,9-11H2,(H,21,23)
• InChIKey: YUUZFHHRPTZUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-[({[4-(hydroxymethyl)phenyl]methyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 8-chloro-2-[({[4-(hydroxymethyl)phenyl]methyl}amino)methyl]quinolin-4-ol
• 别名: 8-chloro-2-({[4-(hydroxymethyl)benzyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.953841
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9541708
• LogD (pH = 7.4): 2.5988958
• Log P: 3.028324
• 摩尔折射率: 90.9193 cm^3
• 极化性: 36.692787 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -2.99
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5