2-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)-6-methylpyridin-3-ol

• ChemBase编号: 679759
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nc(ccc1O)C)CN(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1nc(C)ccc1O)C
• InChI: InChI=1S/C18H24N2O3/c1-4-22-17-7-5-6-8-18(17)23-12-11-20(3)13-15-16(21)10-9-14(2)19-15/h5-10,21H,4,11-13H2,1-3H3
• InChIKey: UQVAQDJLHUOYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)-6-methylpyridin-3-ol
• IUPAC传统名: 2-({[2-(2-ethoxyphenoxy)ethyl](methyl)amino}methyl)-6-methylpyridin-3-ol
• 别名: 2-{[[2-(2-ethoxyphenoxy)ethyl](methyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.401481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3742955
• LogD (pH = 7.4): 2.006807
• Log P: 2.1613843
• 摩尔折射率: 90.258 cm^3
• 极化性: 35.32031 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.51
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 8