2-({[4-(methylsulfanyl)phenyl]methyl}(oxolan-3-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 835084
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: N(CC1COCC1)(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ccc(cc1)SC)CC1COCC1
• InChI: InChI=1S/C15H23NO2S/c1-19-15-4-2-13(3-5-15)10-16(7-8-17)11-14-6-9-18-12-14/h2-5,14,17H,6-12H2,1H3
• InChIKey: RIJSINMUPGCBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(methylsulfanyl)phenyl]methyl}(oxolan-3-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[4-(methylsulfanyl)phenyl]methyl}(oxolan-3-ylmethyl)amino)ethanol
• 别名: 2-[[4-(methylthio)benzyl](tetrahydrofuran-3-ylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.592592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4318509
• LogD (pH = 7.4): 0.03513692
• Log P: 1.8715326
• 摩尔折射率: 82.2456 cm^3
• 极化性: 32.05183 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: 1.84
• LOG S: -1.82
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7