4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 196654
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCNC(=O)OCc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CCCNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C24H25NO6/c1-3-18-14-22(27)31-20-13-16(2)12-19(23(18)20)30-21(26)10-7-11-25-24(28)29-15-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,15H2,1-2H3,(H,25,28)
• InChIKey: DECYRUIQLFQLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164252564
• PubChem CID: 1749334

CALCULATED PROPERTIES

• Acid pKa: 15.158957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4121604
• LogD (pH = 7.4): 4.4121604
• Log P: 4.4121604
• Molar Refractivity: 115.0993 cm^3
• Polarizability: 44.44766 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