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

• ChemBase ID: 185068
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C20H17NO6/c1-13-9-18(22)27-17-10-15(7-8-16(13)17)26-19(23)11-21-20(24)25-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,24)
• InChIKey: AVYLZKRSKKVURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240978
• PubChem CID: 1788279

CALCULATED PROPERTIES

• Acid pKa: 12.905848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9284961
• LogD (pH = 7.4): 2.928495
• Log P: 2.9284961
• Molar Refractivity: 96.0027 cm^3
• Polarizability: 37.17781 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