N-[5-fluoro-3-(3-hydroxypropyl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 51589
• 分子式: C13H19FN2O2
• 平均质量: 254.3005632
• 单一同位素质量: 254.14305608
• SMILES: c1(c(ncc(c1)F)NC(=O)C(C)(C)C)CCCO
• Canonical SMILES: OCCCc1cc(F)cnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H19FN2O2/c1-13(2,3)12(18)16-11-9(5-4-6-17)7-10(14)8-15-11/h7-8,17H,4-6H2,1-3H3,(H,15,16,18)
• InChIKey: MUCBHENIVPFSMX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16628225
• PubChem SID: 162056352
• PubChem CID: 49761577

理论计算性质

• Acid pKa: 12.118375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4957588
• LogD (pH = 7.4): 2.4958506
• Log P: 2.4958599
• 摩尔折射率: 69.1683 cm^3
• 极化性: 25.610733 Å^3
• 极化表面积: 62.22 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): C13H19FN2O2

详细说明

Sigma Aldrich - ADE000129

Other Notes
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