methyl 3-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]prop-2-enoate

• ChemBase编号: 51697
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc2c(n1)OCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C16H20N2O4/c1-16(2,3)15(20)18-9-10-22-14-12(18)7-5-11(17-14)6-8-13(19)21-4/h5-8H,9-10H2,1-4H3/b8-6+
• InChIKey: JOKGVNAMZSXHMR-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]prop-2-enoate; methyl (2E)-3-[1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]prop-2-enoate
• IUPAC传统名: methyl 3-[1-(2,2-dimethylpropanoyl)-2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]prop-2-enoate; methyl (2E)-3-[1-(2,2-dimethylpropanoyl)-2H,3H-pyrido[2,3-b][1,4]oxazin-6-yl]prop-2-enoate
• 别名: (E)-Methyl 3-(1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)acrylate; (E)-Methyl 3-(1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)acrylate

登记号

• MDL号: MFCD16628271
• PubChem SID: 162056460
• PubChem CID: 49761654

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.697827
• LogD (pH = 7.4): 2.697876
• Log P: 2.6978765
• 摩尔折射率: 81.714 cm^3
• 极化性: 31.463007 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4
• 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): C16H20N2O4

详细说明

Sigma Aldrich - ADE001282

Other Notes
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