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

• ChemBase ID: 182097
• Molecular Formular: C26H21NO7
• Molecular Mass: 459.44744
• Monoisotopic Mass: 459.13180202
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCNC(=O)OCc1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C26H21NO7/c28-24(13-14-27-26(30)32-16-18-7-3-1-4-8-18)34-20-11-12-21-22(15-20)31-17-23(25(21)29)33-19-9-5-2-6-10-19/h1-12,15,17H,13-14,16H2,(H,27,30)
• InChIKey: CBSQGKSVVRBXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238007
• PubChem CID: 3770993

CALCULATED PROPERTIES

• Acid pKa: 14.357881
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.309263
• LogD (pH = 7.4): 4.309263
• Log P: 4.309263
• Molar Refractivity: 122.3869 cm^3
• Polarizability: 47.34139 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