8-chloro-2-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 582369
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: c12c(c(cc(n1)CNCC(c1ccc(cc1)O)O)O)cccc2Cl
• Canonical SMILES: Oc1ccc(cc1)C(CNCc1cc(O)c2c(n1)c(Cl)ccc2)O
• InChI: InChI=1S/C18H17ClN2O3/c19-15-3-1-2-14-16(23)8-12(21-18(14)15)9-20-10-17(24)11-4-6-13(22)7-5-11/h1-8,17,20,22,24H,9-10H2,(H,21,23)
• InChIKey: HHSRCJBOUYJRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-chloro-2-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 8-chloro-2-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.360782
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.63242656
• LogD (pH = 7.4): 2.3148837
• Log P: 2.604881
• 摩尔折射率: 92.0468 cm^3
• 极化性: 37.291546 Å^3
• 极化表面积: 85.61 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: 5
• 质子供体: 4
• Log P: 2.66
• LOG S: -2.4
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5