3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase ID: 197659
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)CNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H21NO6/c1-13-9-17(20-14(2)15(3)21(25)29-18(20)10-13)28-19(24)11-23-22(26)27-12-16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,23,26)
• InChIKey: XVQLAISMUGDGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164253569
• PubChem CID: 1751644

CALCULATED PROPERTIES

• Acid pKa: 13.056578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8374681
• LogD (pH = 7.4): 3.8374672
• Log P: 3.8374681
• Molar Refractivity: 105.401 cm^3
• Polarizability: 40.774498 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