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

• ChemBase ID: 196877
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-2-6-16-11-20(24)29-19-12-17(9-10-18(16)19)28-21(25)13-23-22(26)27-14-15-7-4-3-5-8-15/h3-5,7-12H,2,6,13-14H2,1H3,(H,23,26)
• InChIKey: BQCNSKODQHXEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164252787
• PubChem CID: 1749833

CALCULATED PROPERTIES

• Acid pKa: 12.847443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8176336
• LogD (pH = 7.4): 3.8176322
• Log P: 3.8176336
• Molar Refractivity: 105.2047 cm^3
• Polarizability: 40.847557 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