(diphenylphosphoroso)(4-ethoxy-3-methoxyphenyl)methanol

• ChemBase编号: 80815
• 分子式: C22H23O4P
• 平均质量: 382.389381
• 单一同位素质量: 382.13339585
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(c(cc1)OCC)OC)O
• Canonical SMILES: CCOc1ccc(cc1OC)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C22H23O4P/c1-3-26-20-15-14-17(16-21(20)25-2)22(23)27(24,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,22-23H,3H2,1-2H3
• InChIKey: YAHUFOAYKGNOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (diphenylphosphoroso)(4-ethoxy-3-methoxyphenyl)methanol
• IUPAC传统名: (diphenylphosphoroso)(4-ethoxy-3-methoxyphenyl)methanol
• 别名: (diphenylphosphoryl)(4-ethoxy-3-methoxyphenyl)methanol

登记号

• MDL号: MFCD00118176
• PubChem SID: 162067934
• PubChem CID: 2776627

理论计算性质

• Acid pKa: 12.694751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2999
• LogD (pH = 7.4): 4.2998977
• Log P: 4.2999
• 摩尔折射率: 106.6991 cm^3
• 极化性: 42.260506 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true