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

• ChemBase ID: 183309
• Molecular Formular: C19H15NO6
• Molecular Mass: 353.3255
• Monoisotopic Mass: 353.08993721
• SMILES: o1c2cc(OC(=O)CNC(=O)OCc3ccccc3)ccc2ccc1=O
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H15NO6/c21-17-9-7-14-6-8-15(10-16(14)26-17)25-18(22)11-20-19(23)24-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,20,23)
• InChIKey: VLZOPJFXLQTBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239219
• PubChem CID: 980769

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.6291003
• Log P: 2.6291015
• Molar Refractivity: 91.7207 cm^3
• Polarizability: 35.345234 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.844289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6291015

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds