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

• ChemBase编号: 80793
• 分子式: C21H21ClNO2P
• 平均质量: 385.823701
• 单一同位素质量: 385.09984323
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1c(cc(cc1)N(C)C)Cl)O
• Canonical SMILES: Clc1cc(ccc1C(P(=O)(c1ccccc1)c1ccccc1)O)N(C)C
• InChI: InChI=1S/C21H21ClNO2P/c1-23(2)16-13-14-19(20(22)15-16)21(24)26(25,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,21,24H,1-2H3
• InChIKey: KGINWOSCXMJDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-chloro-4-(dimethylamino)phenyl](diphenylphosphoroso)methanol
• IUPAC传统名: [2-chloro-4-(dimethylamino)phenyl](diphenylphosphoroso)methanol
• 别名: [2-chloro-4-(dimethylamino)phenyl](diphenylphosphoryl)methanol

登记号

• MDL号: MFCD00118001
• PubChem SID: 162067913
• PubChem CID: 2776601

理论计算性质

• 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: false
• Acid pKa: 12.641932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.244366
• LogD (pH = 7.4): 5.245187
• Log P: 5.2452
• 摩尔折射率: 108.2575 cm^3
• 极化性: 42.073917 Å^3