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

• ChemBase ID: 197268
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H19NO6/c1-13-8-16-20(14(2)10-18(23)27-16)17(9-13)28-19(24)11-22-21(25)26-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,25)
• InChIKey: PNXMVIOQICLRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253178
• PubChem CID: 1750769

CALCULATED PROPERTIES

• Acid pKa: 13.000986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4419177
• LogD (pH = 7.4): 3.4419167
• Log P: 3.4419177
• Molar Refractivity: 101.0439 cm^3
• Polarizability: 38.939568 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds