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

• ChemBase ID: 196694
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-2-19-15-24(29)34-23-16-21(13-14-22(19)23)33-26(30)25(20-11-7-4-8-12-20)28-27(31)32-17-18-9-5-3-6-10-18/h3-16,25H,2,17H2,1H3,(H,28,31)
• InChIKey: MCSXXUMVESMTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252604
• PubChem CID: 3763778

CALCULATED PROPERTIES

• Acid pKa: 12.718569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.309494
• LogD (pH = 7.4): 5.3094926
• Log P: 5.3094945
• Molar Refractivity: 124.9616 cm^3
• Polarizability: 48.574528 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds