N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 514203
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: n1c(noc1CNC(=O)Cc1cnccc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Cc1cccnc1
• InChI: InChI=1S/C12H14N4O2S/c1-19-8-10-15-12(18-16-10)7-14-11(17)5-9-3-2-4-13-6-9/h2-4,6H,5,7-8H2,1H3,(H,14,17)
• InChIKey: HSECCIDONWJQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-(pyridin-3-yl)acetamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.104269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52388674
• LogD (pH = 7.4): 0.6044052
• Log P: 0.60556835
• 摩尔折射率: 73.5879 cm^3
• 极化性: 27.657343 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.8
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6