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

• ChemBase ID: 196750
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)CC)cc3)ccc(c2)OC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H23NO7/c1-3-22(27-26(30)32-15-16-7-5-4-6-8-16)25(29)33-18-10-12-20-19-11-9-17(31-2)13-21(19)24(28)34-23(20)14-18/h4-14,22H,3,15H2,1-2H3,(H,27,30)
• InChIKey: MXCPFMGIQNDPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252660
• PubChem CID: 4640031

CALCULATED PROPERTIES

• Acid pKa: 12.802213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7046847
• LogD (pH = 7.4): 4.7046833
• Log P: 4.7046847
• Molar Refractivity: 122.5923 cm^3
• Polarizability: 48.910057 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