2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 592471
• 分子式: C9H12N6O2S
• 平均质量: 268.29558
• 单一同位素质量: 268.07424465
• SMILES: c1(nonc1C)CC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(Cc1nonc1C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C9H12N6O2S/c1-6-7(14-17-13-6)4-8(16)10-2-3-18-9-5-11-15-12-9/h5H,2-4H2,1H3,(H,10,16)(H,11,12,15)
• InChIKey: IDIXMDBMDFEVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6869987
• LogD (pH = 7.4): -0.90290976
• Log P: -0.6833549
• 摩尔折射率: 67.0234 cm^3
• 极化性: 24.53849 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: -0.98
• LOG S: -1.63
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6