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

• ChemBase ID: 196734
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C28H25NO6/c1-3-20-16-24(30)34-22-14-18(2)15-23(25(20)22)35-27(31)26(21-12-8-5-9-13-21)29-28(32)33-17-19-10-6-4-7-11-19/h4-16,26H,3,17H2,1-2H3,(H,29,32)
• InChIKey: QTWWFUMYAUEWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252644
• PubChem CID: 3788497

CALCULATED PROPERTIES

• Acid pKa: 12.889243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8229156
• LogD (pH = 7.4): 5.8229146
• Log P: 5.8229156
• Molar Refractivity: 130.0028 cm^3
• Polarizability: 50.34008 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds