4,7-dimethyl-2-oxo-2H-chromen-5-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase ID: 198368
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H23NO6/c1-15-11-18(22-16(2)13-21(26)30-19(22)12-15)29-20(25)9-6-10-24-23(27)28-14-17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3,(H,24,27)
• InChIKey: MULJLWQXHZFGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254278
• PubChem CID: 1802185

CALCULATED PROPERTIES

• Acid pKa: 15.223648
• 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: 42.61095 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