3-{[bis(2-methoxyethyl)amino]methyl}-2,6-dimethylquinolin-4-ol

• ChemBase编号: 191492
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(c(c2c(nc1C)ccc(c2)C)O)CN(CCOC)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nc2c(c1O)cc(cc2)C)CCOC
• InChI: InChI=1S/C18H26N2O3/c1-13-5-6-17-15(11-13)18(21)16(14(2)19-17)12-20(7-9-22-3)8-10-23-4/h5-6,11H,7-10,12H2,1-4H3,(H,19,21)
• InChIKey: KBZGKBLMMRVHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[bis(2-methoxyethyl)amino]methyl}-2,6-dimethylquinolin-4-ol
• IUPAC传统名: 3-{[bis(2-methoxyethyl)amino]methyl}-2,6-dimethylquinolin-4-ol

登记号

• PubChem SID: 164247402
• PubChem CID: 1560381

理论计算性质

• Acid pKa: 9.923748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5651429
• LogD (pH = 7.4): 1.1719587
• Log P: 2.0464008
• 摩尔折射率: 92.2226 cm^3
• 极化性: 36.879097 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds