2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}({[4-(methylsulfanyl)phenyl]methyl})amino)ethan-1-ol

• ChemBase编号: 519423
• 分子式: C21H29NO2S
• 平均质量: 359.52546
• 单一同位素质量: 359.19190017
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1c(C)cc(c(c1C)CO)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H29NO2S/c1-15-11-16(2)21(14-24)17(3)20(15)13-22(9-10-23)12-18-5-7-19(25-4)8-6-18/h5-8,11,23-24H,9-10,12-14H2,1-4H3
• InChIKey: LFPOOQLFZZYDQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}({[4-(methylsulfanyl)phenyl]methyl})amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}({[4-(methylsulfanyl)phenyl]methyl})amino)ethanol
• 别名: 2-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl][4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.95311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3826767
• LogD (pH = 7.4): 3.109577
• Log P: 4.3501453
• 摩尔折射率: 110.204 cm^3
• 极化性: 42.083492 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -4.27
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8