2-[2-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 641294
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: c1(CN(Cc2c(C)cccc2)CC=C)c(OCCO)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1ccccc1OCCO
• InChI: InChI=1S/C20H25NO2/c1-3-12-21(15-18-9-5-4-8-17(18)2)16-19-10-6-7-11-20(19)23-14-13-22/h3-11,22H,1,12-16H2,2H3
• InChIKey: XSQRRRYMERDJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenoxy]ethanol
• 别名: 2-(2-{[allyl(2-methylbenzyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7869295
• LogD (pH = 7.4): 3.5108976
• Log P: 4.0360136
• 摩尔折射率: 96.1727 cm^3
• 极化性: 37.193485 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: 4.01
• LOG S: -3.89
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9