N-[5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 51580
• 分子式: C16H24BFN2O3
• 平均质量: 322.1827632
• 单一同位素质量: 322.18640126
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)F
• Canonical SMILES: Fc1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H24BFN2O3/c1-14(2,3)13(21)20-12-11(8-10(18)9-19-12)17-22-15(4,5)16(6,7)23-17/h8-9H,1-7H3,(H,19,20,21)
• InChIKey: IUKIHBRQVPSHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-2,2-dimethylpropanamide
• 别名: N-(5-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide; N-(5-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide

登记号

• MDL号: MFCD16628217
• PubChem SID: 162056343
• PubChem CID: 49761568

理论计算性质

• Acid pKa: 11.7593975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6077967
• LogD (pH = 7.4): 4.6077814
• Log P: 4.6078
• 摩尔折射率: 82.6515 cm^3
• 极化性: 33.200832 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3
• 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): C16H24BFN2O3

详细说明

Sigma Aldrich - ADE000120

Other Notes
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