N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 360484
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: c1(c(CNC(=O)CSC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CSCC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C16H18N2O2S/c1-12-6-3-4-8-14(12)20-16-13(7-5-9-17-16)10-18-15(19)11-21-2/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: OPKZPIBZBUAURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• 别名: N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.913867
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.921864
• LogD (pH = 7.4): 2.9219284
• Log P: 2.9219291
• 摩尔折射率: 85.894 cm^3
• 极化性: 33.15825 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.76
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5