[2-ethoxy-5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]methanol

• ChemBase编号: 748349
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: c1(c(ccc(c1)CN(Cc1c(C)cccc1)CC=C)OCC)CO
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C21H27NO2/c1-4-12-22(15-19-9-7-6-8-17(19)3)14-18-10-11-21(24-5-2)20(13-18)16-23/h4,6-11,13,23H,1,5,12,14-16H2,2-3H3
• InChIKey: ZPLUFSOZWBYWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]methanol
• 别名: (5-{[allyl(2-methylbenzyl)amino]methyl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5959022
• LogD (pH = 7.4): 3.3675418
• Log P: 4.3155737
• 摩尔折射率: 101.4449 cm^3
• 极化性: 39.033066 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9