5-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}-2-methoxyphenol

• ChemBase编号: 673837
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: N(Cc1c(C)cccc1)(Cc1cc(c(cc1)OC)O)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccc1C)Cc1ccc(c(c1)O)OC)CO
• InChI: InChI=1S/C20H27NO3/c1-4-18(14-22)21(13-17-8-6-5-7-15(17)2)12-16-9-10-20(24-3)19(23)11-16/h5-11,18,22-23H,4,12-14H2,1-3H3
• InChIKey: FDJXNMPBQDIHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}-2-methoxyphenol
• 别名: 5-{[[1-(hydroxymethyl)propyl](2-methylbenzyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.887052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97569245
• LogD (pH = 7.4): 2.7014544
• Log P: 3.7281442
• 摩尔折射率: 97.9337 cm^3
• 极化性: 38.007717 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: 3.64
• LOG S: -3.71
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8