1-(diphenylphosphoroso)-N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamide

• ChemBase编号: 80885
• 分子式: C23H19N2O3P
• 平均质量: 402.382321
• 单一同位素质量: 402.11332911
• SMILES: n1c(c2ccccc2)c(c(o1)C)NC(=O)P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1onc(c1NC(=O)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H19N2O3P/c1-17-21(22(25-28-17)18-11-5-2-6-12-18)24-23(26)29(27,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3,(H,24,26)
• InChIKey: XYYVQWVXWUADQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamide
• 别名: N-(5-methyl-3-phenylisoxazol-4-yl)oxo(diphenyl)phosphoranecarboxamide

登记号

• MDL号: MFCD00118872
• PubChem SID: 162068004
• PubChem CID: 2776708

理论计算性质

• Acid pKa: 9.552788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.561461
• LogD (pH = 7.4): 5.5585294
• Log P: 5.5615
• 摩尔折射率: 114.4451 cm^3
• 极化性: 44.66935 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false