7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 180761
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCNC(=O)OCc1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C27H23NO6/c1-18-14-22(26-21(20-10-6-3-7-11-20)16-25(30)34-23(26)15-18)33-24(29)12-13-28-27(31)32-17-19-8-4-2-5-9-19/h2-11,14-16H,12-13,17H2,1H3,(H,28,31)
• InChIKey: ARTBYEJIFYPUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 7-methyl-2-oxo-4-phenylchromen-5-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164236671
• PubChem CID: 1630986

CALCULATED PROPERTIES

• Acid pKa: 14.583267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.812734
• LogD (pH = 7.4): 4.812734
• Log P: 4.812734
• Molar Refractivity: 135.014 cm^3
• Polarizability: 48.495705 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds