2-({[(3-chloro-4,5-diethoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol

• ChemBase编号: 594928
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: c1(c(c(cnc1CNCc1cc(c(c(c1)OCC)OCC)Cl)C)O)C
• Canonical SMILES: CCOc1cc(CNCc2ncc(c(c2C)O)C)cc(c1OCC)Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-5-24-17-8-14(7-15(20)19(17)25-6-2)10-21-11-16-13(4)18(23)12(3)9-22-16/h7-9,21H,5-6,10-11H2,1-4H3,(H,22,23)
• InChIKey: MNUPFWCSOPGOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-chloro-4,5-diethoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-({[(3-chloro-4,5-diethoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol
• 别名: 2-{[(3-chloro-4,5-diethoxybenzyl)amino]methyl}-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.79684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1128209
• LogD (pH = 7.4): 3.6164331
• Log P: 3.8454628
• 摩尔折射率: 100.5312 cm^3
• 极化性: 38.973866 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.91
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 8