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

• ChemBase ID: 196961
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CCCNC(=O)OC(C)(C)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25NO7/c1-23(2,3)31-22(27)24-11-5-6-20(25)29-15-8-10-17-16-9-7-14(28-4)12-18(16)21(26)30-19(17)13-15/h7-10,12-13H,5-6,11H2,1-4H3,(H,24,27)
• InChIKey: OTFSJUWZRSMVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252871
• PubChem CID: 1750001

CALCULATED PROPERTIES

• Acid pKa: 15.226113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4685585
• LogD (pH = 7.4): 3.4685585
• Log P: 3.4685585
• Molar Refractivity: 112.2218 cm^3
• Polarizability: 44.85701 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