tert-butyl N-(2-oxo-1-phenylazetidin-3-yl)carbamate

• ChemBase编号: 249129
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)C(C1)NC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CN(C1=O)c1ccccc1
• InChI: InChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)15-11-9-16(12(11)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)
• InChIKey: HHQQGOCWAXPQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-oxo-1-phenylazetidin-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(2-oxo-1-phenylazetidin-3-yl)carbamate
• 别名: tert-butyl N-(2-oxo-1-phenylazetidin-3-yl)carbamate

登记号

• PubChem SID: 164305039
• PubChem CID: 53877769

理论计算性质

• Acid pKa: 12.370443
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6834211
• LogD (pH = 7.4): 1.6834166
• Log P: 1.6834211
• 摩尔折射率: 70.0459 cm^3
• 极化性: 27.446175 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 167 - 169°C
• 疏水性(logP): 3.053

产品相关信息

• 纯度: 95%