2-chloro-4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}phenol

• ChemBase编号: 380208
• 分子式: C17H20ClNO2S
• 平均质量: 337.8642
• 单一同位素质量: 337.09032757
• SMILES: c1(c(ccc(c1)CN(Cc1ccc(SC)cc1)CCO)O)Cl
• Canonical SMILES: OCCN(Cc1ccc(c(c1)Cl)O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H20ClNO2S/c1-22-15-5-2-13(3-6-15)11-19(8-9-20)12-14-4-7-17(21)16(18)10-14/h2-7,10,20-21H,8-9,11-12H2,1H3
• InChIKey: WCBZXEHLWABRTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6698213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3609853
• LogD (pH = 7.4): 3.014643
• Log P: 3.2073343
• 摩尔折射率: 95.0502 cm^3
• 极化性: 36.79656 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -3.28
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7