1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile

• ChemBase编号: 51700
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)C#N
• Canonical SMILES: N#Cc1ccc2c(n1)OCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C13H15N3O2/c1-13(2,3)12(17)16-6-7-18-11-10(16)5-4-9(8-14)15-11/h4-5H,6-7H2,1-3H3
• InChIKey: NDHZTAUNYPAJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile
• IUPAC传统名: 1-(2,2-dimethylpropanoyl)-2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile
• 别名: 1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile; 1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]-oxazine-6-carbonitrile; 1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile

登记号

• MDL号: MFCD16628274
• PubChem SID: 162056463
• PubChem CID: 49761657

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.164094
• LogD (pH = 7.4): 2.164094
• Log P: 2.164094
• 摩尔折射率: 65.7397 cm^3
• 极化性: 25.327713 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 1
• 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): C13H15N3O2

详细说明

Sigma Aldrich - ADE001285

Other Notes
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