4-chloro-2-[(diphenylphosphoroso)[(3-methylpyridin-2-yl)amino]methyl]phenol

• ChemBase编号: 80808
• 分子式: C25H22ClN2O2P
• 平均质量: 448.881141
• 单一同位素质量: 448.11074226
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(ccc1O)Cl)Nc1ncccc1C
• Canonical SMILES: Clc1ccc(c(c1)C(P(=O)(c1ccccc1)c1ccccc1)Nc1ncccc1C)O
• InChI: InChI=1S/C25H22ClN2O2P/c1-18-9-8-16-27-24(18)28-25(22-17-19(26)14-15-23(22)29)31(30,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-17,25,29H,1H3,(H,27,28)
• InChIKey: GZYQHNMOZYRGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(diphenylphosphoroso)[(3-methylpyridin-2-yl)amino]methyl]phenol
• IUPAC传统名: 4-chloro-2-[(diphenylphosphoroso)[(3-methylpyridin-2-yl)amino]methyl]phenol
• 别名: 4-chloro-2-{(diphenylphosphoryl)[(3-methyl-2-pyridyl)amino]methyl}phenol

登记号

• MDL号: MFCD00118083
• PubChem SID: 162067928
• PubChem CID: 2776620

理论计算性质

• Acid pKa: 8.536154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.7213964
• LogD (pH = 7.4): 6.7053633
• Log P: 6.7361
• 摩尔折射率: 126.9981 cm^3
• 极化性: 48.81767 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false