N-[(3E)-3-{[3-fluoro-4-(morpholin-4-yl)phenyl]imino}propyl]acetamide

• ChemBase编号: 169161
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: C1OCCN(C1)c1c(cc(cc1)/N=C/CCNC(=O)C)F
• Canonical SMILES: CC(=O)NCC/C=N/c1ccc(c(c1)F)N1CCOCC1
• InChI: InChI=1S/C15H20FN3O2/c1-12(20)17-5-2-6-18-13-3-4-15(14(16)11-13)19-7-9-21-10-8-19/h3-4,6,11H,2,5,7-10H2,1H3,(H,17,20)/b18-6+
• InChIKey: WAZGZVQLVAWLGY-NGYBGAFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3E)-3-{[3-fluoro-4-(morpholin-4-yl)phenyl]imino}propyl]acetamide
• IUPAC传统名: N-[(3E)-3-{[3-fluoro-4-(morpholin-4-yl)phenyl]imino}propyl]acetamide
• 别名: N-[3-[[3-Fluoro-4-(4-morpholinyl)phenyl]amino]-3-propenyl]acetamide

登记号

• PubChem SID: 162263293
• PubChem CID: 71316849

理论计算性质

• Acid pKa: 14.618628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5695964
• LogD (pH = 7.4): 0.93622774
• Log P: 0.9437714
• 摩尔折射率: 81.6863 cm^3
• 极化性: 29.623495 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F594960

N-[3-[[3-Fluoro-4-(4-morpholinyl)phenyl]amino]-3-propenyl]acetamide is an impurity of Linezolid (L466500).