N-{4-[(diphenylphosphoroso)(hydroxy)methyl]phenyl}acetamide

• ChemBase编号: 80794
• 分子式: C21H20NO3P
• 平均质量: 365.362161
• 单一同位素质量: 365.11808014
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)NC(=O)C)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C21H20NO3P/c1-16(23)22-18-14-12-17(13-15-18)21(24)26(25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21,24H,1H3,(H,22,23)
• InChIKey: KQZJVWFLFGVGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(diphenylphosphoroso)(hydroxy)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(diphenylphosphoroso)(hydroxy)methyl]phenyl}acetamide
• 别名: N1-{4-[(diphenylphosphoryl)(hydroxy)methyl]phenyl}acetamide

登记号

• MDL号: MFCD00118002
• PubChem SID: 162067914
• PubChem CID: 2776602

理论计算性质

• Acid pKa: 12.70516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7883
• LogD (pH = 7.4): 3.788298
• Log P: 3.7883
• 摩尔折射率: 103.8871 cm^3
• 极化性: 40.262096 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true