tert-butyl N-{[5-(2,2-dimethylpropanamido)pyridin-3-yl]methyl}carbamate

• ChemBase编号: 44871
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(cncc(c1)NC(=O)C(C)(C)C)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cncc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-15(2,3)13(20)19-12-7-11(8-17-10-12)9-18-14(21)22-16(4,5)6/h7-8,10H,9H2,1-6H3,(H,18,21)(H,19,20)
• InChIKey: KEIVTOMJUMVZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[5-(2,2-dimethylpropanamido)pyridin-3-yl]methyl}carbamate
• IUPAC传统名: tert-butyl N-{[5-(2,2-dimethylpropanamido)pyridin-3-yl]methyl}carbamate
• 别名: tert-Butyl (5-pivalamidopyridin-3-yl)-methylcarbamate; tert-Butyl (5-pivalamidopyridin-3-yl)methylcarbamate; tert-Butyl (5-pivalamidopyridin-3-yl)methylcarbamate

登记号

• MDL号: MFCD12922729
• PubChem SID: 162049634
• PubChem CID: 46737854

理论计算性质

• Acid pKa: 12.458739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3963633
• LogD (pH = 7.4): 2.4104984
• Log P: 2.410686
• 摩尔折射率: 85.8129 cm^3
• 极化性: 32.795765 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 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): C16H25N3O3

详细说明

Sigma Aldrich - ADE000660

Other Notes
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