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

• ChemBase ID: 197094
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)CC
• InChI: InChI=1S/C25H27NO6/c1-4-9-18-14-22(27)32-23-16(3)21(13-12-19(18)23)31-24(28)20(5-2)26-25(29)30-15-17-10-7-6-8-11-17/h6-8,10-14,20H,4-5,9,15H2,1-3H3,(H,26,29)
• InChIKey: BLBZKRVJIUMZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

Database IDs

• PubChem SID: 164253004
• PubChem CID: 3834592

CALCULATED PROPERTIES

• Acid pKa: 12.94914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4223413
• LogD (pH = 7.4): 5.4223404
• Log P: 5.4223413
• Molar Refractivity: 119.2638 cm^3
• Polarizability: 46.28498 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds