(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methanol

• ChemBase编号: 80837
• 分子式: C22H23O5P
• 平均质量: 398.388781
• 单一同位素质量: 398.12831047
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(c(c(c1)OC)OC)OC)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C22H23O5P/c1-25-19-14-16(15-20(26-2)21(19)27-3)22(23)28(24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,22-23H,1-3H3
• InChIKey: RABRAJSHLFYTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methanol
• IUPAC传统名: (diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methanol
• 别名: (diphenylphosphoryl)(3,4,5-trimethoxyphenyl)methanol

登记号

• MDL号: MFCD00118277
• PubChem SID: 162067956
• PubChem CID: 2776644

理论计算性质

• Acid pKa: 12.653656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7047
• LogD (pH = 7.4): 3.7046976
• Log P: 3.7047
• 摩尔折射率: 108.4137 cm^3
• 极化性: 42.938126 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true