4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 197369
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCNC(=O)OCc1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CCNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C25H27NO6/c1-3-4-10-19-15-23(28)32-21-14-17(2)13-20(24(19)21)31-22(27)11-12-26-25(29)30-16-18-8-6-5-7-9-18/h5-9,13-15H,3-4,10-12,16H2,1-2H3,(H,26,29)
• InChIKey: NQXXOFFHTZTIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-butyl-7-methyl-2-oxochromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164253279
• PubChem CID: 1750974

CALCULATED PROPERTIES

• Acid pKa: 14.639461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.012636
• LogD (pH = 7.4): 5.012636
• Log P: 5.012636
• Molar Refractivity: 119.5463 cm^3
• Polarizability: 46.28519 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