N-[(diphenylphosphoroso)(furan-2-yl)methyl]-N,3-dimethylbenzamide

• ChemBase编号: 83108
• 分子式: C26H24NO3P
• 平均质量: 429.447421
• 单一同位素质量: 429.14938026
• SMILES: N(C(c1ccco1)P(=O)(c1ccccc1)c1ccccc1)(C(=O)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N(C(P(=O)(c1ccccc1)c1ccccc1)c1ccco1)C
• InChI: InChI=1S/C26H24NO3P/c1-20-11-9-12-21(19-20)25(28)27(2)26(24-17-10-18-30-24)31(29,22-13-5-3-6-14-22)23-15-7-4-8-16-23/h3-19,26H,1-2H3
• InChIKey: TXXXMYCTJUGSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-N,3-dimethylbenzamide
• IUPAC传统名: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-N,3-dimethylbenzamide
• 别名: N1-[(diphenylphosphoryl)(2-furyl)methyl]-N1,3-dimethylbenzamide

登记号

• MDL号: MFCD00831124
• PubChem SID: 162070227
• PubChem CID: 426777

理论计算性质

• Acid pKa: 15.800239
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.6344
• LogD (pH = 7.4): 5.6344
• Log P: 5.6344
• 摩尔折射率: 123.1247 cm^3
• 极化性: 47.666424 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false