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

• ChemBase编号: 331410
• 分子式: C10H14N6O2S
• 平均质量: 282.32216
• 单一同位素质量: 282.08989472
• SMILES: n1c([nH]nc1C)SCCNC(=O)Cc1nonc1C
• Canonical SMILES: O=C(Cc1nonc1C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C10H14N6O2S/c1-6-8(16-18-15-6)5-9(17)11-3-4-19-10-12-7(2)13-14-10/h3-5H2,1-2H3,(H,11,17)(H,12,13,14)
• InChIKey: RERIUJKJHKGJOR-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-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.357574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45246577
• LogD (pH = 7.4): 0.4089846
• Log P: 0.45306578
• 摩尔折射率: 72.6849 cm^3
• 极化性: 26.28898 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: -0.83
• LOG S: -1.86
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6