N-(2,3-dimethoxypyridin-4-yl)-2,2-dimethylpropanamide

• ChemBase编号: 44861
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)OC)OC
• Canonical SMILES: COc1c(ccnc1OC)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H18N2O3/c1-12(2,3)11(15)14-8-6-7-13-10(17-5)9(8)16-4/h6-7H,1-5H3,(H,13,14,15)
• InChIKey: OUTSFDFEIXJCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethoxypyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2,3-dimethoxypyridin-4-yl)-2,2-dimethylpropanamide
• 别名: N-(2,3-Dimethoxypyridin-4-yl)pivalamide; N-(2,3-Dimethoxypyridin-4-yl)pivalamide

登记号

• MDL号: MFCD12401647
• PubChem SID: 162049624
• PubChem CID: 46737847

理论计算性质

• Acid pKa: 11.770068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.067357
• LogD (pH = 7.4): 2.0718596
• Log P: 2.0719352
• 摩尔折射率: 65.7064 cm^3
• 极化性: 24.898123 Å^3
• 极化表面积: 60.45 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): C12H18N2O3

详细说明

Sigma Aldrich - ADE000649

Other Notes
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