2-({[4-(methylsulfanyl)phenyl]methyl}(oxan-4-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 694300
• 分子式: C16H25NO2S
• 平均质量: 295.4402
• 单一同位素质量: 295.16060005
• SMILES: N(Cc1ccc(SC)cc1)(CC1CCOCC1)CCO
• Canonical SMILES: OCCN(Cc1ccc(cc1)SC)CC1CCOCC1
• InChI: InChI=1S/C16H25NO2S/c1-20-16-4-2-14(3-5-16)12-17(8-9-18)13-15-6-10-19-11-7-15/h2-5,15,18H,6-13H2,1H3
• InChIKey: TXIDZDUDNWVDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(methylsulfanyl)phenyl]methyl}(oxan-4-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[4-(methylsulfanyl)phenyl]methyl}(oxan-4-ylmethyl)amino)ethanol
• 别名: 2-[[4-(methylthio)benzyl](tetrahydro-2H-pyran-4-ylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.5926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1044675
• LogD (pH = 7.4): 0.19883676
• Log P: 2.2745445
• 摩尔折射率: 86.9454 cm^3
• 极化性: 33.895424 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 2.27
• LOG S: -2.29
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7