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

• ChemBase ID: 195408
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)CC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)C(NC(=O)OCc1ccccc1)CC)cc(c2)C
• InChI: InChI=1S/C25H27NO6/c1-4-9-18-14-22(27)31-20-12-16(3)13-21(23(18)20)32-24(28)19(5-2)26-25(29)30-15-17-10-7-6-8-11-17/h6-8,10-14,19H,4-5,9,15H2,1-3H3,(H,26,29)
• InChIKey: SDHASOISXVTUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251318
• PubChem CID: 3721374

CALCULATED PROPERTIES

• Acid pKa: 13.105329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4223413
• LogD (pH = 7.4): 5.422341
• Log P: 5.4223413
• Molar Refractivity: 119.2638 cm^3
• Polarizability: 46.285046 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