2-[4-(methylsulfanyl)phenyl]-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 590798
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: C(=O)(NCCc1cnccc1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCCc1cccnc1
• InChI: InChI=1S/C16H18N2OS/c1-20-15-6-4-13(5-7-15)11-16(19)18-10-8-14-3-2-9-17-12-14/h2-7,9,12H,8,10-11H2,1H3,(H,18,19)
• InChIKey: CPDASPVUFWDUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-[4-(methylthio)phenyl]-N-(2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.419087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.360515
• LogD (pH = 7.4): 2.4501011
• Log P: 2.4514065
• 摩尔折射率: 84.0541 cm^3
• 极化性: 32.485237 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.45
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6