4-[4-(morpholin-4-yl)butoxy]benzaldehyde

• ChemBase编号: 312029
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(CCCCOc2ccc(C=O)cc2)CCOCC1
• Canonical SMILES: O=Cc1ccc(cc1)OCCCCN1CCOCC1
• InChI: InChI=1S/C15H21NO3/c17-13-14-3-5-15(6-4-14)19-10-2-1-7-16-8-11-18-12-9-16/h3-6,13H,1-2,7-12H2
• InChIKey: OKSBZUFSSUJIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholin-4-yl)butoxy]benzaldehyde
• IUPAC传统名: 4-[4-(morpholin-4-yl)butoxy]benzaldehyde
• 别名: 4-[4-(4-morpholinyl)butoxy]benzaldehyde oxalate

登记号

• MDL号: MFCD05987232

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.124568805
• LogD (pH = 7.4): 1.5285245
• Log P: 1.9055433
• 摩尔折射率: 75.7088 cm^3
• 极化性: 29.118868 Å^3
• 极化表面积: 38.77 Å^2