2-{[bis(benzyloxy)phosphoryl]amino}-1-methyl-4,5-dihydro-1H-imidazol-4-one

• ChemBase ID: 81984
• Molecular Formular: C18H20N3O4P
• Molecular Mass: 373.342861
• Monoisotopic Mass: 373.11914277
• SMILES: N1=C(NP(=O)(OCc2ccccc2)OCc2ccccc2)N(CC1=O)C
• Canonical SMILES: CN1CC(=O)N=C1NP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H20N3O4P/c1-21-12-17(22)19-18(21)20-26(23,24-13-15-8-4-2-5-9-15)25-14-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,19,20,22,23)
• InChIKey: FFEFFWWQHCAWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[bis(benzyloxy)phosphoryl]amino}-1-methyl-4,5-dihydro-1H-imidazol-4-one
• IUPAC Traditional name: 2-[(dibenzyloxyphosphoryl)amino]-1-methyl-5H-imidazol-4-one
• Synonyms: Dibenzyloxyphosphocreatinine

Database IDs

• MDL Number: MFCD00371901
• PubChem SID: 162069103
• PubChem CID: 1929005

CALCULATED PROPERTIES

• Acid pKa: 6.488069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0703266
• LogD (pH = 7.4): 0.9968252
• Log P: 2.1121984
• Molar Refractivity: 97.675 cm^3
• Polarizability: 38.00631 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true