3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase ID: 196714
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CNC(=O)OCc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H19NO6/c1-13-14(2)20(24)28-18-10-16(8-9-17(13)18)27-19(23)11-22-21(25)26-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,25)
• InChIKey: WCLBFIMJBUKMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164252624
• PubChem CID: 1749445

CALCULATED PROPERTIES

• Acid pKa: 12.846771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3240466
• LogD (pH = 7.4): 3.3240454
• Log P: 3.3240466
• Molar Refractivity: 100.3598 cm^3
• Polarizability: 39.01202 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