2-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}-3-methoxyphenol

• ChemBase编号: 346129
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c1(CN(Cc2c(C)cccc2)C(CO)CC)c(O)cccc1OC
• Canonical SMILES: CCC(N(Cc1c(O)cccc1OC)Cc1ccccc1C)CO
• InChI: InChI=1S/C20H27NO3/c1-4-17(14-22)21(12-16-9-6-5-8-15(16)2)13-18-19(23)10-7-11-20(18)24-3/h5-11,17,22-23H,4,12-14H2,1-3H3
• InChIKey: VNELUZLLALUZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}-3-methoxyphenol
• IUPAC传统名: 2-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}-3-methoxyphenol
• 别名: 2-{[[1-(hydroxymethyl)propyl](2-methylbenzyl)amino]methyl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.199939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8490011
• LogD (pH = 7.4): 2.4755104
• Log P: 3.1380727
• 摩尔折射率: 97.9337 cm^3
• 极化性: 38.006668 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -3.3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8