N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(methylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide hydrochloride

• ChemBase编号: 55785
• 分子式: C14H17ClN4O4
• 平均质量: 340.76218
• 单一同位素质量: 340.09383272
• SMILES: n1oc(nc1CCNC)C(=O)NCc1ccc2c(c1)OCO2.Cl
• Canonical SMILES: CNCCc1noc(n1)C(=O)NCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C14H16N4O4.ClH/c1-15-5-4-12-17-14(22-18-12)13(19)16-7-9-2-3-10-11(6-9)21-8-20-10;/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,19);1H
• InChIKey: QVIZJMFJEKLFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(methylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide hydrochloride
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(methylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide hydrochloride
• 别名: N-(1,3-Benzodioxol-5-ylmethyl)-3-[2-(methylamino)e thyl]-1,2,4-oxadiazole-5-carboxamide hydrochloride

登记号

• MDL号: MFCD19103424
• PubChem SID: 162060548
• PubChem CID: 56773755

理论计算性质

• Acid pKa: 11.8421545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4517925
• LogD (pH = 7.4): -1.1628677
• Log P: 0.79941213
• 摩尔折射率: 77.964 cm^3
• 极化性: 29.264986 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 6
• 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