4-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride

• ChemBase编号: 33477
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: n1c(noc1CN1C[C@@H](O[C@@H](C1)C)C)c1ccc(C=O)cc1.Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1noc(n1)CN1C[C@H](C)O[C@@H](C1)C.Cl
• InChI: InChI=1S/C16H19N3O3.ClH/c1-11-7-19(8-12(2)21-11)9-15-17-16(18-22-15)14-5-3-13(10-20)4-6-14;/h3-6,10-12H,7-9H2,1-2H3;1H/t11-,12+
• InChIKey: PSNRBKXYNSAOJQ-IWKKHLOMSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• IUPAC传统名: 4-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• 别名: 4-(5-{[(2R,6S)-2,6-Dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride

登记号

• MDL号: MFCD12026818
• PubChem SID: 160996784
• PubChem CID: 46736917

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2884305
• LogD (pH = 7.4): 2.480416
• Log P: 2.4835055
• 摩尔折射率: 94.451 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: 4
• 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