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

• ChemBase ID: 198354
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CNC(=O)OCc1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)CNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C22H21NO6/c1-3-16-11-19(24)28-17-9-14(2)10-18(21(16)17)29-20(25)12-23-22(26)27-13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,23,26)
• InChIKey: XKESFUGVNIDPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254264
• PubChem CID: 1802170

CALCULATED PROPERTIES

• Acid pKa: 13.057314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8864863
• LogD (pH = 7.4): 3.8864853
• Log P: 3.8864863
• Molar Refractivity: 105.6449 cm^3
• Polarizability: 40.774616 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