2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 226061
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1n(ncc1)C(C)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1ccnn1C(C)C
• InChI: InChI=1S/C20H23N3O5/c1-11(2)23-16(8-9-21-23)22-17(24)10-14-12(3)13-6-7-15(26-4)19(27-5)18(13)28-20(14)25/h6-9,11H,10H2,1-5H3,(H,22,24)
• InChIKey: FUUIVTVZWSVPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-isopropylpyrazol-3-yl)acetamide

Database IDs

• PubChem SID: 164281971
• PubChem CID: 71692042

CALCULATED PROPERTIES

• Acid pKa: 10.798979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0120478
• LogD (pH = 7.4): 2.011951
• Log P: 2.012125
• Molar Refractivity: 114.9819 cm^3
• Polarizability: 39.35285 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds