(diphenylphosphoroso)(pyridin-3-yl)methanol

• ChemBase编号: 80834
• 分子式: C18H16NO2P
• 平均质量: 309.298901
• 单一同位素质量: 309.09186539
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cccnc1)O
• Canonical SMILES: OC(P(=O)(c1ccccc1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C18H16NO2P/c20-18(15-8-7-13-19-14-15)22(21,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18,20H
• InChIKey: ZBYWXQPLJLKIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (diphenylphosphoroso)(pyridin-3-yl)methanol
• IUPAC传统名: (diphenylphosphoroso)(pyridin-3-yl)methanol
• 别名: (diphenylphosphoryl)(3-pyridyl)methanol

登记号

• MDL号: MFCD00118262
• PubChem SID: 162067953
• PubChem CID: 608530

理论计算性质

• 极化性: 34.489494 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.525501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.100781
• LogD (pH = 7.4): 3.1502206
• Log P: 3.1509
• 摩尔折射率: 86.8672 cm^3