N-{5-fluoro-4-[(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide

• ChemBase编号: 54599
• 分子式: C11H13FIN3O2
• 平均质量: 365.1426932
• 单一同位素质量: 365.00365289
• SMILES: c1(cnc(c(c1/C=N/O)I)NC(=O)C(C)(C)C)F
• Canonical SMILES: O/N=C/c1c(F)cnc(c1I)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H13FIN3O2/c1-11(2,3)10(17)16-9-8(13)6(4-15-18)7(12)5-14-9/h4-5,18H,1-3H3,(H,14,16,17)/b15-4+
• InChIKey: OYAWKKTTWKTXBH-SYZQJQIISA-N

名称和登记号

名称

• IUPAC标准名: N-{5-fluoro-4-[(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide; N-{5-fluoro-4-[(1E)-(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{5-fluoro-4-[(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide; N-{5-fluoro-4-[(1E)-(hydroxyimino)methyl]-3-iodopyridin-2-yl}-2,2-dimethylpropanamide
• 别名: (E)-N-(5-Fluoro-4-((hydroxyimino)methyl)-3-iodopyridin-2-yl)pivalamide; (E)-N-(5-Fluoro-4-((hydroxyimino)methyl)-3-iodopyridin-2-yl)pivalamide

登记号

• MDL号: MFCD18803510
• PubChem SID: 162059362
• PubChem CID: 56829082

理论计算性质

• Acid pKa: 7.3835793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1752815
• LogD (pH = 7.4): 2.873466
• Log P: 3.1809063
• 摩尔折射率: 76.7646 cm^3
• 极化性: 28.213337 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3
• 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

产品相关信息

• Empirical Formula (Hill Notation): C11H13FIN3O2

详细说明

Sigma Aldrich - ADE000211

Other Notes
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