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

• ChemBase编号: 33451
• 分子式: C5H9ClN4O2
• 平均质量: 192.60356
• 单一同位素质量: 192.04140323
• SMILES: c1(nc(no1)CN)C(=O)NC.Cl
• Canonical SMILES: CNC(=O)c1nc(no1)CN.Cl
• InChI: InChI=1S/C5H8N4O2.ClH/c1-7-4(10)5-8-3(2-6)9-11-5;/h2,6H2,1H3,(H,7,10);1H
• InChIKey: BOGPKGQSWCJZBE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12026795
• PubChem SID: 160996758
• PubChem CID: 46736908

理论计算性质

• Acid pKa: 11.611906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8299866
• LogD (pH = 7.4): -1.3845849
• Log P: -1.1962087
• 摩尔折射率: 38.1105 cm^3
• 极化性: 13.664517 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false