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

• ChemBase编号: 328917
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)Cc1ccncc1
• Canonical SMILES: OCCN(C(=O)Cc1ccncc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H20N2O2S/c1-22-16-4-2-15(3-5-16)13-19(10-11-20)17(21)12-14-6-8-18-9-7-14/h2-9,20H,10-13H2,1H3
• InChIKey: QETRPEIWGXYCTR-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-yl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-yl)acetamide
• 别名: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5829958
• LogD (pH = 7.4): 1.6946353
• Log P: 1.6963195
• 摩尔折射率: 90.4881 cm^3
• 极化性: 34.93575 Å^3
• 极化表面积: 53.43 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: 1.43
• LOG S: -1.43
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7