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

• ChemBase ID: 195348
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCNC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-2-17-13-22(26)30-20-14-18(10-11-19(17)20)29-21(25)9-6-12-24-23(27)28-15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,2,6,9,12,15H2,1H3,(H,24,27)
• InChIKey: YPQOAISUZPQZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251258
• PubChem CID: 1748788

CALCULATED PROPERTIES

• Acid pKa: 14.98821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8987389
• LogD (pH = 7.4): 3.8987389
• Log P: 3.8987389
• Molar Refractivity: 110.0581 cm^3
• Polarizability: 42.683994 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