N-[2-(1H-imidazol-4-yl)ethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase ID: 219765
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H23N3O4/c1-13(2)11-27-16-4-5-17-14(3)18(21(26)28-19(17)8-16)9-20(25)23-7-6-15-10-22-12-24-15/h4-5,8,10,12H,1,6-7,9,11H2,2-3H3,(H,22,24)(H,23,25)
• InChIKey: KKAJCFQJAUJYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

Database IDs

• PubChem SID: 164275675
• PubChem CID: 16409656

CALCULATED PROPERTIES

• Acid pKa: 13.088562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97169256
• LogD (pH = 7.4): 1.7087657
• Log P: 1.7607926
• Molar Refractivity: 104.8255 cm^3
• Polarizability: 40.33242 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds