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

• ChemBase ID: 225936
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(n(ncc1)C(C)C)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1ccnn1C(C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H19N3O4/c1-11(2)21-16(6-7-19-21)20-17(22)10-24-13-4-5-14-12(3)8-18(23)25-15(14)9-13/h4-9,11H,10H2,1-3H3,(H,20,22)
• InChIKey: BYENYHNLDISIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281846
• PubChem CID: 39063552

CALCULATED PROPERTIES

• Acid pKa: 12.449286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1278305
• LogD (pH = 7.4): 2.1278975
• Log P: 2.1279023
• Molar Refractivity: 103.9798 cm^3
• Polarizability: 34.975372 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds