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

• ChemBase编号: 33476
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: n1c(noc1CN(C1CCOCC1)C)c1ccc(C=O)cc1.Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1noc(n1)CN(C1CCOCC1)C.Cl
• InChI: InChI=1S/C16H19N3O3.ClH/c1-19(14-6-8-21-9-7-14)10-15-17-16(18-22-15)13-4-2-12(11-20)3-5-13;/h2-5,11,14H,6-10H2,1H3;1H
• InChIKey: MWJHUVMKUKTPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[methyl(oxan-4-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• IUPAC传统名: 4-(5-{[methyl(oxan-4-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• 别名: 4-(5-{[Methyl(tetrahydro-2H-pyran-4-yl)amino]methy l}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride

登记号

• MDL号: MFCD12026817
• PubChem SID: 160996783
• PubChem CID: 46736916

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17043722
• LogD (pH = 7.4): 1.658842
• Log P: 1.8693378
• 摩尔折射率: 95.0144 cm^3
• 极化性: 31.99662 Å^3
• 极化表面积: 68.46 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