2-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-6-methylpyridin-3-ol

• ChemBase编号: 660703
• 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(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(C)ccc1O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H24N2O3/c1-3-23-16-6-4-5-15(11-16)12-20(9-10-21)13-17-18(22)8-7-14(2)19-17/h4-8,11,21-22H,3,9-10,12-13H2,1-2H3
• InChIKey: ZKJIQEATSFRERO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.372521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06433212
• LogD (pH = 7.4): 1.5561513
• Log P: 1.6130583
• 摩尔折射率: 90.6107 cm^3
• 极化性: 35.257866 Å^3
• 极化表面积: 65.82 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: 2
• Log P: 2.86
• LOG S: -2.94
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8