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

• ChemBase ID: 195857
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCNC(=O)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-2-3-10-19-15-24(28)32-22-16-20(12-13-21(19)22)31-23(27)11-7-14-26-25(29)30-17-18-8-5-4-6-9-18/h4-6,8-9,12-13,15-16H,2-3,7,10-11,14,17H2,1H3,(H,26,29)
• InChIKey: VKEAYNGXZSNEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251767
• PubChem CID: 3649541

CALCULATED PROPERTIES

• Acid pKa: 14.988121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.787876
• LogD (pH = 7.4): 4.787876
• Log P: 4.787876
• Molar Refractivity: 119.2601 cm^3
• Polarizability: 46.358795 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds