4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 195683
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2C)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-15-13-21(26)30-22-16(2)19(11-10-18(15)22)29-20(25)9-6-12-24-23(27)28-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,27)
• InChIKey: CRQIHFPQAFLHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164251593
• PubChem CID: 1799141

CALCULATED PROPERTIES

• Acid pKa: 15.086431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9675915
• LogD (pH = 7.4): 3.9675915
• Log P: 3.9675915
• Molar Refractivity: 110.4983 cm^3
• Polarizability: 42.610905 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds