N-[3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 196414
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: c1(n(nc(c1)C)c1cc(ccc1)C)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1cccc(c1)C)C)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H23N3O4/c1-18-7-6-10-21(13-18)31-26(14-19(2)30-31)29-27(32)17-34-22-11-12-23-24(20-8-4-3-5-9-20)16-28(33)35-25(23)15-22/h3-16H,17H2,1-2H3,(H,29,32)
• InChIKey: XVMQWHKQXSLAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164252324
• PubChem CID: 1800814

CALCULATED PROPERTIES

• Acid pKa: 12.323031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.790812
• LogD (pH = 7.4): 4.7910647
• Log P: 4.7910733
• Molar Refractivity: 143.1741 cm^3
• Polarizability: 51.03682 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds