2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetonitrile

• ChemBase编号: 80323
• 分子式: C23H17N2OPS
• 平均质量: 400.432641
• 单一同位素质量: 400.0799208
• SMILES: N1=C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C#N)SCC1=O
• Canonical SMILES: N#CC(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1=NC(=O)CS1
• InChI: InChI=1S/C23H17N2OPS/c24-16-21(23-25-22(26)17-28-23)27(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,17H2
• InChIKey: KOHDWIUZQRMDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetonitrile
• IUPAC传统名: 2-(4-oxo-5H-1,3-thiazol-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetonitrile
• 别名: 2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)-2-(1,1,1-triphenyl-lambda~5~-phosphanylidene)acetonitrile

登记号

• MDL号: MFCD00525696
• PubChem SID: 162067443
• PubChem CID: 2776011

理论计算性质

• Acid pKa: 12.493349
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.784
• LogD (pH = 7.4): 6.7839966
• Log P: 6.784
• 摩尔折射率: 115.0202 cm^3
• 极化性: 44.672245 Å^3
• 极化表面积: 53.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false