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

• ChemBase ID: 196315
• Molecular Formular: C26H21NO6
• Molecular Mass: 443.44804
• Monoisotopic Mass: 443.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C26H21NO6/c1-17-14-23(28)33-22-15-20(12-13-21(17)22)32-25(29)24(19-10-6-3-7-11-19)27-26(30)31-16-18-8-4-2-5-9-18/h2-15,24H,16H2,1H3,(H,27,30)
• InChIKey: UCOIVOZAVXMWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252225
• PubChem CID: 4639771

CALCULATED PROPERTIES

• Acid pKa: 12.770921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8649254
• LogD (pH = 7.4): 4.864924
• Log P: 4.8649254
• Molar Refractivity: 120.3606 cm^3
• Polarizability: 46.735394 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