3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 226445
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H25N3O4/c1-12-8-21(26)28-19-10-18(27-5)15(9-16(12)19)6-7-20(25)22-11-17-13(2)23-24(4)14(17)3/h8-10H,6-7,11H2,1-5H3,(H,22,25)
• InChIKey: INAVKLLJJMDLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide

Database IDs

• PubChem SID: 164282355
• PubChem CID: 71692387

CALCULATED PROPERTIES

• Acid pKa: 15.055491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9053193
• LogD (pH = 7.4): 1.9073718
• Log P: 1.907398
• Molar Refractivity: 118.1785 cm^3
• Polarizability: 40.331444 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