N-[(diphenylphosphoroso)(furan-2-yl)methyl]-N,3-dimethylbenzamide

• ChemBase ID: 83108
• Molecular Formular: C26H24NO3P
• Molecular Mass: 429.447421
• Monoisotopic Mass: 429.14938026
• SMILES: N(C(c1ccco1)P(=O)(c1ccccc1)c1ccccc1)(C(=O)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N(C(P(=O)(c1ccccc1)c1ccccc1)c1ccco1)C
• InChI: InChI=1S/C26H24NO3P/c1-20-11-9-12-21(19-20)25(28)27(2)26(24-17-10-18-30-24)31(29,22-13-5-3-6-14-22)23-15-7-4-8-16-23/h3-19,26H,1-2H3
• InChIKey: TXXXMYCTJUGSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-N,3-dimethylbenzamide
• IUPAC Traditional name: N-[(diphenylphosphoroso)(furan-2-yl)methyl]-N,3-dimethylbenzamide
• Synonyms: N1-[(diphenylphosphoryl)(2-furyl)methyl]-N1,3-dimethylbenzamide

Database IDs

• MDL Number: MFCD00831124
• PubChem SID: 162070227
• PubChem CID: 426777

CALCULATED PROPERTIES

• Acid pKa: 15.800239
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6344
• LogD (pH = 7.4): 5.6344
• Log P: 5.6344
• Molar Refractivity: 123.1247 cm^3
• Polarizability: 47.666424 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false