tert-butyl N-ethyl-N-(4-oxopentyl)carbamate

• ChemBase编号: 162578
• 分子式: C12H23NO3
• 平均质量: 229.31592
• 单一同位素质量: 229.1677936
• SMILES: CC(=O)CCCN(CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCN(C(=O)OC(C)(C)C)CCCC(=O)C
• InChI: InChI=1S/C12H23NO3/c1-6-13(9-7-8-10(2)14)11(15)16-12(3,4)5/h6-9H2,1-5H3
• InChIKey: FCDKSCSEAZAHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-ethyl-N-(4-oxopentyl)carbamate
• IUPAC传统名: tert-butyl N-ethyl-N-(4-oxopentyl)carbamate
• 别名: Ethyl-(4-oxopentyl)-ethyl-carbamic Acid t-Butyl Ester; ethyl(4-oxopentyl)carbamic Acid 1,1-Dimethylethyl Ester; N-(t-Boc)-N-ethyl-4-oxopentylamine

登记号

• CAS号: 887353-52-8
• PubChem SID: 162256713
• PubChem CID: 29974648

理论计算性质

• Acid pKa: 19.451647
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7804053
• LogD (pH = 7.4): 1.7804053
• Log P: 1.7804053
• 摩尔折射率: 63.5272 cm^3
• 极化性: 24.81783 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Methanol
• 外观: Clear Colourless Oil