[4-(dimethylamino)phenyl](diphenylphosphoroso)methanol

• ChemBase编号: 80786
• 分子式: C21H22NO2P
• 平均质量: 351.378641
• 单一同位素质量: 351.13881558
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)N(C)C)O
• Canonical SMILES: OC(P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H22NO2P/c1-22(2)18-15-13-17(14-16-18)21(23)25(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21,23H,1-2H3
• InChIKey: YGZOJJVDSWQLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(dimethylamino)phenyl](diphenylphosphoroso)methanol
• IUPAC传统名: [4-(dimethylamino)phenyl](diphenylphosphoroso)methanol
• 别名: [4-(dimethylamino)phenyl](diphenylphosphoryl)methanol

登记号

• MDL号: MFCD00045688
• PubChem SID: 162067906
• PubChem CID: 2776596

理论计算性质

• Acid pKa: 12.814543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6579366
• LogD (pH = 7.4): 4.726254
• Log P: 4.7272
• 摩尔折射率: 103.4527 cm^3
• 极化性: 40.223907 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true