[3-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

• ChemBase编号: 777957
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(c(cc(c1CO)C)C)CNCc1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1CNCc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C19H26N2O2/c1-5-23-19-16(7-6-8-21-19)10-20-11-17-13(2)9-14(3)18(12-22)15(17)4/h6-9,20,22H,5,10-12H2,1-4H3
• InChIKey: ZXOFHOGSYBAPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• IUPAC传统名: [3-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• 别名: [3-({[(2-ethoxypyridin-3-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93367976
• LogD (pH = 7.4): 2.6499321
• Log P: 3.604904
• 摩尔折射率: 95.2265 cm^3
• 极化性: 36.34754 Å^3
• 极化表面积: 54.38 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -2.9
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7