2-[(5,8-dimethoxy-4-methylquinolin-2-yl)(methyl)amino]ethan-1-ol

• ChemBase编号: 527436
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: n1c2c(c(cc1N(CCO)C)C)c(ccc2OC)OC
• Canonical SMILES: OCCN(c1cc(C)c2c(n1)c(OC)ccc2OC)C
• InChI: InChI=1S/C15H20N2O3/c1-10-9-13(17(2)7-8-18)16-15-12(20-4)6-5-11(19-3)14(10)15/h5-6,9,18H,7-8H2,1-4H3
• InChIKey: FQKZSXBZSPNMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5,8-dimethoxy-4-methylquinolin-2-yl)(methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[(5,8-dimethoxy-4-methylquinolin-2-yl)(methyl)amino]ethanol
• 别名: 2-[(5,8-dimethoxy-4-methyl-2-quinolinyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0797527
• LogD (pH = 7.4): 2.3368297
• Log P: 2.3413787
• 摩尔折射率: 78.9813 cm^3
• 极化性: 31.021412 Å^3
• 极化表面积: 54.82 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.85
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5