8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 197450
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)CCNC(=O)OCc1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H23NO7/c1-16-22(33-23(28)12-13-27-26(30)32-15-17-6-4-3-5-7-17)11-10-20-19-9-8-18(31-2)14-21(19)25(29)34-24(16)20/h3-11,14H,12-13,15H2,1-2H3,(H,27,30)
• InChIKey: JDUGMXBTOSBNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164253360
• PubChem CID: 1751128

CALCULATED PROPERTIES

• Acid pKa: 14.588006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3638325
• LogD (pH = 7.4): 4.3638325
• Log P: 4.3638325
• Molar Refractivity: 123.315 cm^3
• Polarizability: 48.835766 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds