2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}quinolin-8-ol

• ChemBase编号: 460859
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: n1c2c(O)cccc2ccc1CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ccc2c(n1)c(O)ccc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H22N2O2S/c1-25-18-9-5-15(6-10-18)13-22(11-12-23)14-17-8-7-16-3-2-4-19(24)20(16)21-17/h2-10,23-24H,11-14H2,1H3
• InChIKey: HHOJUTBACDFENY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.32007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6927189
• LogD (pH = 7.4): 3.2434154
• Log P: 3.512792
• 摩尔折射率: 103.6445 cm^3
• 极化性: 41.578068 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: 3.67
• LOG S: -3.33
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7