N-(1H-1,3-benzodiazol-2-yl)-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 218561
• Molecular Formular: C25H19N3O5
• Molecular Mass: 441.43546
• Monoisotopic Mass: 441.13247072
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H19N3O5/c1-31-16-8-6-15(7-9-16)19-13-24(30)33-22-12-17(10-11-18(19)22)32-14-23(29)28-25-26-20-4-2-3-5-21(20)27-25/h2-13H,14H2,1H3,(H2,26,27,28,29)
• InChIKey: SRFITFCHESVRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164274471
• PubChem CID: 16408518

CALCULATED PROPERTIES

• Acid pKa: 9.4338665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7835143
• LogD (pH = 7.4): 3.780276
• Log P: 3.784009
• Molar Refractivity: 130.7734 cm^3
• Polarizability: 47.26903 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds