N-benzyl-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 212963
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCc1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCc1ccccc1
• InChI: InChI=1S/C25H21NO5/c1-29-19-9-7-18(8-10-19)22-14-25(28)31-23-13-20(11-12-21(22)23)30-16-24(27)26-15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3,(H,26,27)
• InChIKey: FZMBMJOWCMKTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268873
• PubChem CID: 4966292

CALCULATED PROPERTIES

• Acid pKa: 13.730062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5204055
• LogD (pH = 7.4): 3.5204053
• Log P: 3.5204055
• Molar Refractivity: 125.4438 cm^3
• Polarizability: 44.79862 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds