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

• ChemBase编号: 336489
• 分子式: C20H27NO2S
• 平均质量: 345.49888
• 单一同位素质量: 345.17625011
• SMILES: N(Cc1cc(OCCO)ccc1)(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1ccc(cc1)SC)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C20H27NO2S/c1-3-11-21(15-17-7-9-20(24-2)10-8-17)16-18-5-4-6-19(14-18)23-13-12-22/h4-10,14,22H,3,11-13,15-16H2,1-2H3
• InChIKey: UFOQSSXRDVIEAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1164733
• LogD (pH = 7.4): 2.726331
• Log P: 4.29889
• 摩尔折射率: 104.0003 cm^3
• 极化性: 40.53878 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.47
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 10