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

• ChemBase ID: 196420
• Molecular Formular: C25H21NO7
• Molecular Mass: 447.43674
• Monoisotopic Mass: 447.13180202
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CCNC(=O)OCc1ccccc1)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H21NO7/c1-30-17-7-9-19-20-10-8-18(14-22(20)33-24(28)21(19)13-17)32-23(27)11-12-26-25(29)31-15-16-5-3-2-4-6-16/h2-10,13-14H,11-12,15H2,1H3,(H,26,29)
• InChIKey: DJSIWWBKPYBBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252330
• PubChem CID: 1800827

CALCULATED PROPERTIES

• Acid pKa: 14.498262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.850411
• LogD (pH = 7.4): 3.850411
• Log P: 3.850411
• Molar Refractivity: 118.2738 cm^3
• Polarizability: 47.07105 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