N-[3-(3-hydroxyprop-1-yn-1-yl)pyridin-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 50553
• 分子式: C13H16N2O2
• 平均质量: 232.27834
• 单一同位素质量: 232.12117776
• SMILES: c1cnc(c(c1)C#CCO)NC(=O)C(C)(C)C
• Canonical SMILES: OCC#Cc1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H16N2O2/c1-13(2,3)12(17)15-11-10(7-5-9-16)6-4-8-14-11/h4,6,8,16H,9H2,1-3H3,(H,14,15,17)
• InChIKey: UPGMOHGJJCWVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-hydroxyprop-1-yn-1-yl)pyridin-2-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[3-(3-hydroxyprop-1-yn-1-yl)pyridin-2-yl]-2,2-dimethylpropanamide
• 别名: N-(3-(3-Hydroxyprop-1-ynyl)pyridin-2-yl)pivalamide; N-(3-(3-Hydroxyprop-1-ynyl)pyridin-2-yl)pivalamide

登记号

• MDL号: MFCD13563042
• PubChem SID: 162055316
• PubChem CID: 46318102

理论计算性质

• Acid pKa: 11.64777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0913222
• LogD (pH = 7.4): 2.0937176
• Log P: 2.093772
• 摩尔折射率: 65.2278 cm^3
• 极化性: 24.879066 Å^3
• 极化表面积: 62.22 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): C13H16N2O2

详细说明

Sigma Aldrich - ADE000738

Other Notes
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