N-[2-chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase编号: 65596
• 分子式: C13H18ClIN2O3
• 平均质量: 412.65109
• 单一同位素质量: 412.00506813
• SMILES: c1c(nc(c(c1C(OC)OC)NC(=O)C(C)(C)C)Cl)I
• Canonical SMILES: COC(c1cc(I)nc(c1NC(=O)C(C)(C)C)Cl)OC
• InChI: InChI=1S/C13H18ClIN2O3/c1-13(2,3)12(18)17-9-7(11(19-4)20-5)6-8(15)16-10(9)14/h6,11H,1-5H3,(H,17,18)
• InChIKey: MWUNRCWWDRWFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl]-2,2-dimethylpropanamide
• 别名: N-(2-Chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl)pivalamide; N-(2-Chloro-4-(dimethoxymethyl)--6-iodopyridin-3-yl)pivalamide; N-(2-Chloro-4-(dimethoxymethyl)-6-iodopyridin-3-yl)pivalamide

登记号

• MDL号: MFCD20487006
• PubChem SID: 162031335
• PubChem CID: 71299097

理论计算性质

• Acid pKa: 11.174768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7332525
• LogD (pH = 7.4): 3.733184
• Log P: 3.7332535
• 摩尔折射率: 88.7514 cm^3
• 极化性: 34.087612 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

• Empirical Formula (Hill Notation): C13H18ClIN2O3

详细说明

Sigma Aldrich - ADE000232

Other Notes
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