tert-butyl(2-hydroxy-3-{2-[(3-methoxy-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}propyl)amine hydrochloride

• ChemBase编号: 54847
• 分子式: C17H26ClN3O5
• 平均质量: 387.85844
• 单一同位素质量: 387.15609863
• SMILES: OC(CNC(C)(C)C)COc1c(OCc2onc(OC)n2)cccc1.Cl
• Canonical SMILES: COc1noc(n1)COc1ccccc1OCC(CNC(C)(C)C)O.Cl
• InChI: InChI=1S/C17H25N3O5.ClH/c1-17(2,3)18-9-12(21)10-23-13-7-5-6-8-14(13)24-11-15-19-16(22-4)20-25-15;/h5-8,12,18,21H,9-11H2,1-4H3;1H
• InChIKey: IQEOUWNTUSFDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl(2-hydroxy-3-{2-[(3-methoxy-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}propyl)amine hydrochloride
• IUPAC传统名: tert-butyl(2-hydroxy-3-{2-[(3-methoxy-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}propyl)amine hydrochloride
• 别名: 1-(tert-Butylamino)-3-{2-[(3-methoxy-1,2,4-oxadiaz ol-5-yl)methoxy]phenoxy}-2-propanol hydrochloride

登记号

• CAS号: 158446-41-4
• MDL号: MFCD18800420
• PubChem SID: 162059610
• PubChem CID: 133046

理论计算性质

• Acid pKa: 14.0874195
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4883547
• LogD (pH = 7.4): -0.5944707
• Log P: 1.7139046
• 摩尔折射率: 92.4418 cm^3
• 极化性: 35.844044 Å^3
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 10
• 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