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

• ChemBase ID: 80885
• Molecular Formular: C23H19N2O3P
• Molecular Mass: 402.382321
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)formamide
• Synonyms: N-(5-methyl-3-phenylisoxazol-4-yl)oxo(diphenyl)phosphoranecarboxamide

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.552788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.561461
• LogD (pH = 7.4): 5.5585294
• Log P: 5.5615
• Molar Refractivity: 114.4451 cm^3
• Polarizability: 44.66935 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false