6-{2-[(1E)-5,6-dihydro(2H4)-1,4,2-dioxazin-3-yl(methoxyimino)methyl]phenoxy}-5-fluoro-1,4-dihydropyrimidin-4-one

• ChemBase编号: 166082
• 分子式: C15H13FN4O5
• 平均质量: 348.2859232
• 单一同位素质量: 348.08699776
• SMILES: O=c1c(c([nH]cn1)Oc1c(cccc1)/C(=N\OC)/C1=NOCCO1)F
• Canonical SMILES: CO/N=C(\c1ccccc1Oc1[nH]cnc(=O)c1F)/C1=NOCCO1
• InChI: InChI=1S/C15H13FN4O5/c1-22-19-12(15-20-24-7-6-23-15)9-4-2-3-5-10(9)25-14-11(16)13(21)17-8-18-14/h2-5,8H,6-7H2,1H3,(H,17,18,21)/b19-12+
• InChIKey: HGGMQELFVNXQAD-XDHOZWIPSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(1E)-5,6-dihydro(^2H₄)-1,4,2-dioxazin-3-yl(methoxyimino)methyl]phenoxy}-5-fluoro-1,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{2-[(1E)-(^2H₄)-1,4,2-dioxazin-3-yl(methoxyimino)methyl]phenoxy}-5-fluoro-1H-pyrimidin-4-one
• 别名: 6-[2-[(E)-(5,6-Dihydro-1,4,2-dioxazin-3-yl-d4)(methoxyimino)methyl]phenoxy]-5-fluoro-4(3H)-pyrimidinone; (E)-Deschlorophenyl Fluoxastrobin-d4

登记号

• PubChem SID: 162260215
• PubChem CID: 71315551

理论计算性质

• Acid pKa: 5.8804946
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.3384081
• LogD (pH = 7.4): 0.53481865
• Log P: 1.4739162
• 摩尔折射率: 92.2752 cm^3
• 极化性: 31.271093 Å^3
• 极化表面积: 103.1 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 - D288582

A labelled metabolite of Fluoxastrobin (F596700) in plants and animals.

参考文献

• Reiner, H., et al.: Pflanzenschutz-Nachrichten Bayer, 57, 391 (2004)