1-(2,2-dimethylpropanoyl)-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde

• ChemBase编号: 54567
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c1(c(cc2c(n1)OCCN2C(=O)C(C)(C)C)C)C=O
• Canonical SMILES: O=Cc1nc2OCCN(c2cc1C)C(=O)C(C)(C)C
• InChI: InChI=1S/C14H18N2O3/c1-9-7-11-12(15-10(9)8-17)19-6-5-16(11)13(18)14(2,3)4/h7-8H,5-6H2,1-4H3
• InChIKey: NPVUZAZPRHGWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropanoyl)-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde
• IUPAC传统名: 1-(2,2-dimethylpropanoyl)-7-methyl-2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde
• 别名: 7-Methyl-1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde; 7-Methyl-1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b]-[1,4]oxazine-6-carbaldehyde; 7-Methyl-1-pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde

登记号

• MDL号: MFCD18374158
• PubChem SID: 162059330
• PubChem CID: 50987639

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8225973
• LogD (pH = 7.4): 2.8226142
• Log P: 2.8226144
• 摩尔折射率: 71.6301 cm^3
• 极化性: 27.161343 Å^3
• 极化表面积: 59.5 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): C14H18N2O3

详细说明

Sigma Aldrich - ADE001292

Other Notes
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