4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

• ChemBase编号: 33485
• 分子式: C14H14FN3O3
• 平均质量: 291.2776632
• 单一同位素质量: 291.10191954
• SMILES: c1(nc(on1)CN1CCOCC1)c1c(ccc(c1)C=O)F
• Canonical SMILES: O=Cc1ccc(c(c1)c1noc(n1)CN1CCOCC1)F
• InChI: InChI=1S/C14H14FN3O3/c15-12-2-1-10(9-19)7-11(12)14-16-13(21-17-14)8-18-3-5-20-6-4-18/h1-2,7,9H,3-6,8H2
• InChIKey: SYCRKWQCTSOLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
• IUPAC传统名: 4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
• 别名: 4-Fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

登记号

• MDL号: MFCD12026826
• PubChem SID: 160996792
• PubChem CID: 25219239

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7675564
• LogD (pH = 7.4): 1.8089333
• Log P: 1.8094872
• 摩尔折射率: 85.8298 cm^3
• 极化性: 28.055275 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