3-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde hydrochloride

• ChemBase编号: 33486
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1c(noc1CN1CCN(CC1)CC)c1cc(C=O)ccc1.Cl
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(n1)c1cccc(c1)C=O.Cl
• InChI: InChI=1S/C16H20N4O2.ClH/c1-2-19-6-8-20(9-7-19)11-15-17-16(18-22-15)14-5-3-4-13(10-14)12-21;/h3-5,10,12H,2,6-9,11H2,1H3;1H
• InChIKey: SUVQDHOVDWFAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde hydrochloride
• IUPAC传统名: 3-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde hydrochloride
• 别名: 3-{5-[(4-Ethylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde hydrochloride

登记号

• MDL号: MFCD12026827
• PubChem SID: 160996793
• PubChem CID: 46736920

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.119979985
• LogD (pH = 7.4): 1.609666
• Log P: 2.1322339
• 摩尔折射率: 97.3376 cm^3
• 极化性: 32.821888 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 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