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

• ChemBase ID: 196518
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCNC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-15-12-21(25)29-19-13-17(9-10-18(15)19)28-20(24)8-5-11-23-22(26)27-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,23,26)
• InChIKey: FWMPBVXLXVVLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252428
• PubChem CID: 1801067

CALCULATED PROPERTIES

• Acid pKa: 14.989252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4541702
• LogD (pH = 7.4): 3.4541702
• Log P: 3.4541702
• Molar Refractivity: 105.4571 cm^3
• Polarizability: 40.847847 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds