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

• ChemBase ID: 197798
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCNC(=O)OCc1ccccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)CCCNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C25H27NO6/c1-3-8-19-15-23(28)32-21-14-17(2)13-20(24(19)21)31-22(27)11-7-12-26-25(29)30-16-18-9-5-4-6-10-18/h4-6,9-10,13-15H,3,7-8,11-12,16H2,1-2H3,(H,26,29)
• InChIKey: ASLACELPQSXZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253708
• PubChem CID: 1751913

CALCULATED PROPERTIES

• Acid pKa: 15.158885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.856729
• LogD (pH = 7.4): 4.856729
• Log P: 4.856729
• Molar Refractivity: 119.7003 cm^3
• Polarizability: 46.285202 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds