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

• ChemBase ID: 196522
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CC)cc2)c1ccccc1
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-2-23(28-27(31)32-17-18-9-5-3-6-10-18)26(30)33-20-13-14-21-22(19-11-7-4-8-12-19)16-25(29)34-24(21)15-20/h3-16,23H,2,17H2,1H3,(H,28,31)
• InChIKey: UQAQFQSLVFKLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252432
• PubChem CID: 3815067

CALCULATED PROPERTIES

• Acid pKa: 12.79147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.153587
• LogD (pH = 7.4): 5.1535854
• Log P: 5.153587
• Molar Refractivity: 134.2913 cm^3
• Polarizability: 48.56993 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