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

• ChemBase ID: 198216
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCNC(=O)OCc1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CCCNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C26H29NO6/c1-3-4-11-20-16-24(29)33-22-15-18(2)14-21(25(20)22)32-23(28)12-8-13-27-26(30)31-17-19-9-6-5-7-10-19/h5-7,9-10,14-16H,3-4,8,11-13,17H2,1-2H3,(H,27,30)
• InChIKey: WPATZFSXGAEUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254126
• PubChem CID: 3827050

CALCULATED PROPERTIES

• Acid pKa: 15.158882
• 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: 48.123386 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