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

• ChemBase ID: 197792
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)CCCNC(=O)OCc1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H23NO6/c29-25(12-7-15-28-27(31)32-18-19-8-3-1-4-9-19)33-21-13-14-22-23(20-10-5-2-6-11-20)17-26(30)34-24(22)16-21/h1-6,8-11,13-14,16-17H,7,12,15,18H2,(H,28,31)
• InChIKey: VFYNSVKZLWHXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253702
• PubChem CID: 1751900

CALCULATED PROPERTIES

• Acid pKa: 14.977003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.587974
• LogD (pH = 7.4): 4.587974
• Log P: 4.587974
• Molar Refractivity: 134.7278 cm^3
• Polarizability: 48.570087 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds