2-[1-(2H-1,3-benzodioxol-5-yl)-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 734346
• 分子式: C15H14N6O4S
• 平均质量: 374.37446
• 单一同位素质量: 374.07972396
• SMILES: n1(c(nc(n1)CC(=O)N)CSc1oc(nn1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CSc1nnc(o1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14N6O4S/c1-8-18-19-15(25-8)26-6-14-17-13(5-12(16)22)20-21(14)9-2-3-10-11(4-9)24-7-23-10/h2-4H,5-7H2,1H3,(H2,16,22)
• InChIKey: WTUHPPUMPUOJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-(1-(1,3-benzodioxol-5-yl)-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.562859
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5842765
• LogD (pH = 7.4): 0.58428276
• Log P: 0.5842829
• 摩尔折射率: 93.8371 cm^3
• 极化性: 35.410023 Å^3
• 极化表面积: 131.18 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: 8
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.47
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 6