2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-6,8-dimethylquinolin-4-ol

• ChemBase编号: 683900
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c12c(nc(cc1O)CN(CC1(CO)CCOCC1)C)c(cc(c2)C)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cc(O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C20H28N2O3/c1-14-8-15(2)19-17(9-14)18(24)10-16(21-19)11-22(3)12-20(13-23)4-6-25-7-5-20/h8-10,23H,4-7,11-13H2,1-3H3,(H,21,24)
• InChIKey: QLGJIJQLKXHZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-6,8-dimethylquinolin-4-ol
• 别名: 2-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.548098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33122352
• LogD (pH = 7.4): 1.993271
• Log P: 2.396063
• 摩尔折射率: 99.5294 cm^3
• 极化性: 39.76202 Å^3
• 极化表面积: 65.82 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: 2
• Log P: 2.74
• LOG S: -3.04
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5