tert-butyl N-[2-hydroxy-1-(phenylcarbamoyl)ethyl]carbamate

• ChemBase编号: 248666
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: C(=O)(C(NC(=O)OC(C)(C)C)CO)Nc1ccccc1
• Canonical SMILES: OCC(C(=O)Nc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(9-17)12(18)15-10-7-5-4-6-8-10/h4-8,11,17H,9H2,1-3H3,(H,15,18)(H,16,19)
• InChIKey: PDTNVMXCYRNXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-hydroxy-1-(phenylcarbamoyl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-hydroxy-1-(phenylcarbamoyl)ethyl]carbamate
• 别名: tert-butyl N-[2-hydroxy-1-(phenylcarbamoyl)ethyl]carbamate

登记号

• PubChem SID: 164304576
• PubChem CID: 54183875

理论计算性质

• Acid pKa: 11.3505335
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3007774
• LogD (pH = 7.4): 1.3007295
• Log P: 1.300778
• 摩尔折射率: 75.1913 cm^3
• 极化性: 28.815794 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.25

产品相关信息

• 纯度: 95%