N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-4-methoxyaniline

• ChemBase编号: 80784
• 分子式: C27H26NO3P
• 平均质量: 443.474001
• 单一同位素质量: 443.16503033
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C27H26NO3P/c1-30-23-17-13-21(14-18-23)27(28-22-15-19-24(31-2)20-16-22)32(29,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,27-28H,1-2H3
• InChIKey: FJMVHEKYUHXPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-4-methoxyaniline
• IUPAC传统名: N-[(diphenylphosphoroso)(4-methoxyphenyl)methyl]-4-methoxyaniline
• 别名: N1-[(diphenylphosphoryl)(4-methoxyphenyl)methyl]-4-methoxyaniline

登记号

• MDL号: MFCD00117971
• PubChem SID: 162067904
• PubChem CID: 2776594

理论计算性质

• Acid pKa: 16.151775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.1427765
• LogD (pH = 7.4): 6.1431947
• Log P: 6.1432
• 摩尔折射率: 129.941 cm^3
• 极化性: 50.558403 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false