8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase ID: 195950
• Molecular Formular: C24H19NO7
• Molecular Mass: 433.41016
• Monoisotopic Mass: 433.11615195
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CNC(=O)OCc1ccccc1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H19NO7/c1-29-16-7-9-18-19-10-8-17(12-21(19)32-23(27)20(18)11-16)31-22(26)13-25-24(28)30-14-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,28)
• InChIKey: OEDBBFIIIHYCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC Traditional name: 8-methoxy-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}acetate

Database IDs

• PubChem SID: 164251860
• PubChem CID: 1799731

CALCULATED PROPERTIES

• Acid pKa: 12.784076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.613398
• LogD (pH = 7.4): 3.6133966
• Log P: 3.613398
• Molar Refractivity: 113.5744 cm^3
• Polarizability: 45.23239 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds