2-ethoxy-4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenol

• ChemBase编号: 484515
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c(ccc(c1)CN(Cc1c(cncc1)C)C)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C17H22N2O2/c1-4-21-17-9-14(5-6-16(17)20)11-19(3)12-15-7-8-18-10-13(15)2/h5-10,20H,4,11-12H2,1-3H3
• InChIKey: KXRSHXVWMGCYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2-ethoxy-4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenol
• 别名: 2-ethoxy-4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.922296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33702043
• LogD (pH = 7.4): 2.1052332
• Log P: 2.736074
• 摩尔折射率: 85.2903 cm^3
• 极化性: 32.8028 Å^3
• 极化表面积: 45.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -1.04
• 极化表面积: 45.59 Å^2