2-methoxy-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 848852
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: n1(c(nnc1CNC(=O)COC)SC)c1ccc(cc1)OC
• Canonical SMILES: COCC(=O)NCc1nnc(n1c1ccc(cc1)OC)SC
• InChI: InChI=1S/C14H18N4O3S/c1-20-9-13(19)15-8-12-16-17-14(22-3)18(12)10-4-6-11(21-2)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,19)
• InChIKey: BUHOEYXEZZVUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-methoxy-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-methoxy-N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.433437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7743991
• LogD (pH = 7.4): 0.7744107
• Log P: 0.7744145
• 摩尔折射率: 96.6156 cm^3
• 极化性: 33.24988 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.58
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4