4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 197166
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)CCNC(=O)OCc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-3-17-13-21(26)30-22-15(2)19(10-9-18(17)22)29-20(25)11-12-24-23(27)28-14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,27)
• InChIKey: NJRCNYXWUCVAJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164253076
• PubChem CID: 1750542

CALCULATED PROPERTIES

• Acid pKa: 14.489829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.123499
• LogD (pH = 7.4): 4.123499
• Log P: 4.123499
• Molar Refractivity: 110.3443 cm^3
• Polarizability: 42.61075 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