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

• ChemBase ID: 196653
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: o1c2cc(OC(=O)CCCNC(=O)OCc3ccccc3)ccc2ccc1=O
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H19NO6/c23-19(27-17-10-8-16-9-11-20(24)28-18(16)13-17)7-4-12-22-21(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12,14H2,(H,22,25)
• InChIKey: QFERGIJBTYZRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252563
• PubChem CID: 1749333

CALCULATED PROPERTIES

• Acid pKa: 14.994963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1547756
• LogD (pH = 7.4): 3.1547756
• Log P: 3.1547756
• Molar Refractivity: 101.1751 cm^3
• Polarizability: 39.013214 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds