5-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-2-methoxyphenol

• ChemBase编号: 742206
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c1(c(ccc(c1)CN(Cc1ccc(SC)cc1)CCO)OC)O
• Canonical SMILES: OCCN(Cc1ccc(c(c1)O)OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H23NO3S/c1-22-18-8-5-15(11-17(18)21)13-19(9-10-20)12-14-3-6-16(23-2)7-4-14/h3-8,11,20-21H,9-10,12-13H2,1-2H3
• InChIKey: DKVKNYCWGPWWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-2-methoxyphenol
• 别名: 5-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.857452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8316871
• LogD (pH = 7.4): 2.5622442
• Log P: 3.1159942
• 摩尔折射率: 96.7086 cm^3
• 极化性: 37.4361 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: 2.92
• LOG S: -3.11
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8