1-{6-[(hydroxyimino)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 51699
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)/C=N/O
• Canonical SMILES: O/N=C/c1ccc2c(n1)OCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C13H17N3O3/c1-13(2,3)12(17)16-6-7-19-11-10(16)5-4-9(15-11)8-14-18/h4-5,8,18H,6-7H2,1-3H3/b14-8+
• InChIKey: GLFTZDBNOQWMBQ-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(hydroxyimino)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one; 1-{6-[(1E)-(hydroxyimino)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{6-[(hydroxyimino)methyl]-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one; 1-{6-[(1E)-(hydroxyimino)methyl]-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• 别名: (E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde oxime; (E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde oxime; (E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]-oxazine-6-carbaldehyde oxime

登记号

• MDL号: MFCD16628273
• PubChem SID: 162056462
• PubChem CID: 49761656

理论计算性质

• Acid pKa: 8.433413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.318143
• LogD (pH = 7.4): 2.2803707
• Log P: 2.318673
• 摩尔折射率: 70.4106 cm^3
• 极化性: 26.76256 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 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): C13H17N3O3

详细说明

Sigma Aldrich - ADE001284

Other Notes
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