N-[5-(dimethoxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 23767
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(cnc(cc1)NC(=O)C(C)(C)C)C(OC)OC
• Canonical SMILES: COC(c1ccc(nc1)NC(=O)C(C)(C)C)OC
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)12(16)15-10-7-6-9(8-14-10)11(17-4)18-5/h6-8,11H,1-5H3,(H,14,15,16)
• InChIKey: KQNWRRORVRRBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(dimethoxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[5-(dimethoxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
• 别名: N-(5-Dimethoxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(5-Dimethoxymethyl-pyridin-2-yl)-2,2-dimethyl-propionamide

登记号

• CAS号: 898561-69-8
• MDL号: MFCD08688590
• PubChem SID: 160987074
• PubChem CID: 24229198

理论计算性质

• Acid pKa: 11.990334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5390377
• LogD (pH = 7.4): 2.5419095
• Log P: 2.541957
• 摩尔折射率: 70.1282 cm^3
• 极化性: 26.750612 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 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

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C13H20N2O3

详细说明

Sigma Aldrich - ADE000393

Other Notes
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