4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 197614
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C)C
• Canonical SMILES: O=C(NC(C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-17-13-21-24(18(2)15-23(29)33-21)22(14-17)34-26(30)25(20-11-7-4-8-12-20)28-27(31)32-16-19-9-5-3-6-10-19/h3-15,25H,16H2,1-2H3,(H,28,31)
• InChIKey: CWTDQTSBCAWNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

Database IDs

• PubChem SID: 164253524
• PubChem CID: 3479433

CALCULATED PROPERTIES

• Acid pKa: 12.8458185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.378347
• LogD (pH = 7.4): 5.3783455
• Log P: 5.378347
• Molar Refractivity: 125.4018 cm^3
• Polarizability: 48.500607 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds