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

• ChemBase编号: 33478
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(noc1CN(C1CCCCC1)C)c1ccc(C=O)cc1.Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1noc(n1)CN(C1CCCCC1)C.Cl
• InChI: InChI=1S/C17H21N3O2.ClH/c1-20(15-5-3-2-4-6-15)11-16-18-17(19-22-16)14-9-7-13(12-21)8-10-14;/h7-10,12,15H,2-6,11H2,1H3;1H
• InChIKey: GPZDTSDJIKREMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12026819
• PubChem SID: 160996785
• PubChem CID: 46736918

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.629047
• LogD (pH = 7.4): 3.2814455
• Log P: 3.6516094
• 摩尔折射率: 97.5531 cm^3
• 极化性: 33.137104 Å^3
• 极化表面积: 59.23 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