2-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylpyridin-3-ol

• ChemBase编号: 436870
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(nc(ccc1O)C)CN(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(Cc1nc(C)ccc1O)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O2/c1-4-10-20(12-15-6-5-7-16(11-15)22-3)13-17-18(21)9-8-14(2)19-17/h4-9,11,21H,1,10,12-13H2,2-3H3
• InChIKey: SSCKGPNSEAULKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylpyridin-3-ol
• IUPAC传统名: 2-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylpyridin-3-ol
• 别名: 2-{[allyl(3-methoxybenzyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.363178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2945138
• LogD (pH = 7.4): 2.6849744
• Log P: 2.698592
• 摩尔折射率: 88.7325 cm^3
• 极化性: 34.410294 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 3.68
• LOG S: -3.51
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7