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

• ChemBase ID: 196408
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-3-4-11-20-16-24(29)33-25-18(2)22(14-13-21(20)25)32-23(28)12-8-15-27-26(30)31-17-19-9-6-5-7-10-19/h5-7,9-10,13-14,16H,3-4,8,11-12,15,17H2,1-2H3,(H,27,30)
• InChIKey: DEZAOZSAGADTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252318
• PubChem CID: 3752187

CALCULATED PROPERTIES

• Acid pKa: 15.085349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3012977
• LogD (pH = 7.4): 5.3012977
• Log P: 5.3012977
• Molar Refractivity: 124.3013 cm^3
• Polarizability: 48.123337 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds