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

• ChemBase编号: 537165
• 分子式: C9H13N7O2S
• 平均质量: 283.31022
• 单一同位素质量: 283.08514369
• SMILES: c1(n(nnn1)C)SCCNC(=O)Cc1nonc1C
• Canonical SMILES: O=C(Cc1nonc1C)NCCSc1nnnn1C
• InChI: InChI=1S/C9H13N7O2S/c1-6-7(13-18-12-6)5-8(17)10-3-4-19-9-11-14-15-16(9)2/h3-5H2,1-2H3,(H,10,17)
• InChIKey: GEGDHLWMRJITRK-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-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.30319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6322382
• LogD (pH = 7.4): -0.6322382
• Log P: -0.6322382
• 摩尔折射率: 82.6756 cm^3
• 极化性: 25.500534 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.61
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 6