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

• ChemBase ID: 195780
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)CC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)C(NC(=O)OCc1ccccc1)CC)cc(c2)C
• InChI: InChI=1S/C26H29NO6/c1-4-6-12-19-15-23(28)32-21-13-17(3)14-22(24(19)21)33-25(29)20(5-2)27-26(30)31-16-18-10-8-7-9-11-18/h7-11,13-15,20H,4-6,12,16H2,1-3H3,(H,27,30)
• InChIKey: WBWNVKOHAYROQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251690
• PubChem CID: 3802926

CALCULATED PROPERTIES

• Acid pKa: 13.047086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.86691
• LogD (pH = 7.4): 5.8669095
• Log P: 5.8669105
• Molar Refractivity: 123.8648 cm^3
• Polarizability: 48.12323 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds