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

• ChemBase ID: 217552
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H25N3O4/c1-14(2)12-28-17-4-5-18-15(3)19(22(27)29-20(18)10-17)6-7-21(26)24-9-8-16-11-23-13-25-16/h4-5,10-11,13H,1,6-9,12H2,2-3H3,(H,23,25)(H,24,26)
• InChIKey: IQBDDKFEUXJASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273462
• PubChem CID: 8016821

CALCULATED PROPERTIES

• Acid pKa: 13.097166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4162607
• LogD (pH = 7.4): 2.1533344
• Log P: 2.2053614
• Molar Refractivity: 109.4265 cm^3
• Polarizability: 42.17084 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds