2-[({[4-(dimethylamino)oxan-4-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase编号: 382082
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c12c(c(cc(n1)CNCC1(N(C)C)CCOCC1)O)c(ccc2C)C
• Canonical SMILES: CN(C1(CNCc2cc(O)c3c(n2)c(C)ccc3C)CCOCC1)C
• InChI: InChI=1S/C20H29N3O2/c1-14-5-6-15(2)19-18(14)17(24)11-16(22-19)12-21-13-20(23(3)4)7-9-25-10-8-20/h5-6,11,21H,7-10,12-13H2,1-4H3,(H,22,24)
• InChIKey: PZDQFJYUXHZLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(dimethylamino)oxan-4-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({[4-(dimethylamino)oxan-4-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol
• 别名: 2-[({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.483719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0011855
• LogD (pH = 7.4): 0.51066583
• Log P: 2.125964
• 摩尔折射率: 101.1526 cm^3
• 极化性: 40.69048 Å^3
• 极化表面积: 57.62 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: 3.01
• LOG S: -3.27
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5