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

• ChemBase ID: 195902
• Molecular Formular: C26H21NO6
• Molecular Mass: 443.44804
• Monoisotopic Mass: 443.1368874
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NCC(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C26H21NO6/c1-17-22(32-24(29)15-27-26(30)31-16-18-8-4-2-5-9-18)13-12-20-21(14-23(28)33-25(17)20)19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,27,30)
• InChIKey: YELOOSQQRJCANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164251812
• PubChem CID: 1799609

CALCULATED PROPERTIES

• Acid pKa: 12.8654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5757217
• LogD (pH = 7.4): 4.5757203
• Log P: 4.5757217
• Molar Refractivity: 130.3146 cm^3
• Polarizability: 46.656757 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