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

• ChemBase ID: 197233
• Molecular Formular: C25H19NO6
• Molecular Mass: 429.42146
• Monoisotopic Mass: 429.12123733
• SMILES: C(=O)(C(NC(=O)OCc1ccccc1)c1ccccc1)Oc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(=O)cc2)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C25H19NO6/c27-22-14-12-18-11-13-20(15-21(18)32-22)31-24(28)23(19-9-5-2-6-10-19)26-25(29)30-16-17-7-3-1-4-8-17/h1-15,23H,16H2,(H,26,29)
• InChIKey: XFLVOZLOPPWUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253143
• PubChem CID: 3707296

CALCULATED PROPERTIES

• Acid pKa: 12.7250395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.565531
• LogD (pH = 7.4): 4.5655293
• Log P: 4.565531
• Molar Refractivity: 116.0786 cm^3
• Polarizability: 44.89748 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds