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

• ChemBase ID: 196892
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CCNC(=O)OCc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-14-15(2)21(25)29-19-12-17(8-9-18(14)19)28-20(24)10-11-23-22(26)27-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: NPNAHKCIPUQMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252802
• PubChem CID: 1749867

CALCULATED PROPERTIES

• Acid pKa: 14.394475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5610595
• LogD (pH = 7.4): 3.5610595
• Log P: 3.5610595
• Molar Refractivity: 105.0592 cm^3
• Polarizability: 40.847572 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