2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 344859
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(nc(cc1O)CN(Cc1ccncc1)CCOC)ccc(c2)C
• Canonical SMILES: COCCN(Cc1cc(O)c2c(n1)ccc(c2)C)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O2/c1-15-3-4-19-18(11-15)20(24)12-17(22-19)14-23(9-10-25-2)13-16-5-7-21-8-6-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,24)
• InChIKey: MWIMJVSWAMMBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.243522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8533136
• LogD (pH = 7.4): 2.778208
• Log P: 2.8234503
• 摩尔折射率: 98.5211 cm^3
• 极化性: 39.454445 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -1.27
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7