2-[(diethylamino)methyl]-4-(6-methoxypyridin-2-yl)phenol

• ChemBase编号: 380102
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(cc(c2nc(OC)ccc2)ccc1O)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1O)c1cccc(n1)OC)CC
• InChI: InChI=1S/C17H22N2O2/c1-4-19(5-2)12-14-11-13(9-10-16(14)20)15-7-6-8-17(18-15)21-3/h6-11,20H,4-5,12H2,1-3H3
• InChIKey: VWJZUKRBDIVHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(diethylamino)methyl]-4-(6-methoxypyridin-2-yl)phenol
• IUPAC传统名: 2-[(diethylamino)methyl]-4-(6-methoxypyridin-2-yl)phenol
• 别名: 2-[(diethylamino)methyl]-4-(6-methoxy-2-pyridinyl)phenol

理论计算性质

Provided by Chembridge

• LOG S: -2.67
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 3.58

JChem

• 摩尔折射率: 85.4628 cm^3
• 极化性: 34.274265 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.3964376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52397054
• LogD (pH = 7.4): 1.9417742
• Log P: 2.2179954