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

• ChemBase ID: 196695
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H19NO6/c1-2-15-10-19(23)28-18-11-16(8-9-17(15)18)27-20(24)12-22-21(25)26-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,22,25)
• InChIKey: KHWJOSJSJOOSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252605
• PubChem CID: 1749414

CALCULATED PROPERTIES

• Acid pKa: 12.847521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3730648
• LogD (pH = 7.4): 3.3730636
• Log P: 3.3730648
• Molar Refractivity: 100.6037 cm^3
• Polarizability: 39.012135 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds