N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 745973
• 分子式: C17H20N2O2S2
• 平均质量: 348.4829
• 单一同位素质量: 348.09661989
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)CSc1ccncc1
• Canonical SMILES: OCCN(C(=O)CSc1ccncc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H20N2O2S2/c1-22-15-4-2-14(3-5-15)12-19(10-11-20)17(21)13-23-16-6-8-18-9-7-16/h2-9,20H,10-13H2,1H3
• InChIKey: FYPJAEJKJKOIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.573258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7514999
• LogD (pH = 7.4): 1.8519489
• Log P: 1.8534377
• 摩尔折射率: 98.1716 cm^3
• 极化性: 37.984547 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.77
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8