4-oxo-3-phenoxy-4H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 182369
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCNC(=O)OC(C)(C)C)cc2)Oc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H23NO7/c1-23(2,3)31-22(27)24-12-11-20(25)30-16-9-10-17-18(13-16)28-14-19(21(17)26)29-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3,(H,24,27)
• InChIKey: HUMXNRYZBWKJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164238279
• PubChem CID: 1591601

CALCULATED PROPERTIES

• Acid pKa: 14.352391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.63875
• LogD (pH = 7.4): 3.6387498
• Log P: 3.63875
• Molar Refractivity: 111.5799 cm^3
• Polarizability: 43.299408 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