4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 197305
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)CCNC(=O)OCc1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-3-4-10-19-15-23(28)32-24-17(2)21(12-11-20(19)24)31-22(27)13-14-26-25(29)30-16-18-8-6-5-7-9-18/h5-9,11-12,15H,3-4,10,13-14,16H2,1-2H3,(H,26,29)
• InChIKey: FWEWSJCUHUNSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164253215
• PubChem CID: 1750851

CALCULATED PROPERTIES

• Acid pKa: 14.489752
• 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: 46.28514 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