benzyl N-[(1S)-3-oxo-1-phenylpropyl]carbamate

• ChemBase编号: 176598
• 分子式: C17H17NO3
• 平均质量: 283.32178
• 单一同位素质量: 283.12084341
• SMILES: c1cccc(c1)[C@H](CC=O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=CC[C@@H](c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C17H17NO3/c19-12-11-16(15-9-5-2-6-10-15)18-17(20)21-13-14-7-3-1-4-8-14/h1-10,12,16H,11,13H2,(H,18,20)/t16-/m0/s1
• InChIKey: FYCDXSYDSNLCLK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-3-oxo-1-phenylpropyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-3-oxo-1-phenylpropyl]carbamate
• 别名: (S)-(Phenylmethoxy)carbonylaminophenylpropanal; N-[(1S)-3-Oxo-1-phenylpropyl]-carbamic Acid Phenylmethyl Ester; (S)-(Phenylmethoxy)carbonylamino Benzenepropanal

登记号

• CAS号: 376348-79-7
• PubChem SID: 164232508
• PubChem CID: 59710465

理论计算性质

• Acid pKa: 13.767978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8777719
• LogD (pH = 7.4): 2.8777719
• Log P: 2.8777719
• 摩尔折射率: 79.7402 cm^3
• 极化性: 31.094225 Å^3
• 极化表面积: 55.4 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; Methanol
• 外观: Off-White Solid