4-(5-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 732772
• 分子式: C20H25NO2S2
• 平均质量: 375.548
• 单一同位素质量: 375.13267105
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ccc(s1)C#CC(O)(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H25NO2S2/c1-20(2,23)11-10-18-8-9-19(25-18)15-21(12-13-22)14-16-4-6-17(24-3)7-5-16/h4-9,22-23H,12-15H2,1-3H3
• InChIKey: SMNYYFKHOHCIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-[5-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)-2-thienyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.644481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5201535
• LogD (pH = 7.4): 3.288285
• Log P: 4.0261974
• 摩尔折射率: 106.4433 cm^3
• 极化性: 41.690563 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.41
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9