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

• ChemBase ID: 198309
• Molecular Formular: C26H23NO7
• Molecular Mass: 461.46332
• Monoisotopic Mass: 461.14745208
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CCCNC(=O)OCc1ccccc1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H23NO7/c1-31-18-9-11-20-21-12-10-19(15-23(21)34-25(29)22(20)14-18)33-24(28)8-5-13-27-26(30)32-16-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-15H,5,8,13,16H2,1H3,(H,27,30)
• InChIKey: QZEPQKUJWFHNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254219
• PubChem CID: 1802069

CALCULATED PROPERTIES

• Acid pKa: 15.188847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.139072
• LogD (pH = 7.4): 4.139072
• Log P: 4.139072
• Molar Refractivity: 123.0288 cm^3
• Polarizability: 48.91018 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds