3-(azidomethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 72180
• 分子式: C5H6N6O2
• 平均质量: 182.14014
• 单一同位素质量: 182.05522346
• SMILES: c1(nc(no1)CN=[N+]=[N-])C(=O)NC
• Canonical SMILES: [N-]=[N+]=NCc1noc(n1)C(=O)NC
• InChI: InChI=1S/C5H6N6O2/c1-7-4(12)5-9-3(10-13-5)2-8-11-6/h2H2,1H3,(H,7,12)
• InChIKey: QLGYNJNDMJQRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azidomethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-(azidomethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-(Azidomethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

登记号

• PubChem SID: 162104265
• PubChem CID: 71300023

理论计算性质

• Acid pKa: 11.609817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3958575
• LogD (pH = 7.4): -0.39588168
• Log P: -0.30655605
• 摩尔折射率: 42.7455 cm^3
• 极化性: 14.566636 Å^3
• 极化表面积: 97.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT