2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methylphenol

• ChemBase编号: 778085
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: c1(c(c(ccc1)C)O)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1cccc(c1O)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H23NO2S/c1-14-4-3-5-16(18(14)21)13-19(10-11-20)12-15-6-8-17(22-2)9-7-15/h3-9,20-21H,10-13H2,1-2H3
• InChIKey: AZSSPTVFDQUUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methylphenol
• IUPAC传统名: 2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methylphenol
• 别名: 2-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)-6-methylphenol

理论计算性质

JChem

• LogD (pH = 5.5): 0.7200499
• LogD (pH = 7.4): 2.3866303
• Log P: 3.248897
• 摩尔折射率: 95.2866 cm^3
• 极化性: 36.69682 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.439777
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 3.47
• LOG S: -2.89
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2