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

• ChemBase编号: 584254
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: n1c(noc1CN(C(=O)CSC)C)c1ccncc1
• Canonical SMILES: CSCC(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C12H14N4O2S/c1-16(11(17)8-19-2)7-10-14-12(15-18-10)9-3-5-13-6-4-9/h3-6H,7-8H2,1-2H3
• InChIKey: BWGVPBHOVLNQFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8778284
• LogD (pH = 7.4): 0.8783705
• Log P: 0.87837744
• 摩尔折射率: 84.5494 cm^3
• 极化性: 28.325573 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.17
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5