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

• ChemBase ID: 213676
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCCn1cncc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C20H23N3O5/c1-13-15(11-18(24)22-5-4-7-23-8-6-21-12-23)20(25)28-17-10-14(26-2)9-16(27-3)19(13)17/h6,8-10,12H,4-5,7,11H2,1-3H3,(H,22,24)
• InChIKey: PDMHKDKVXJJICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269586
• PubChem CID: 4868738

CALCULATED PROPERTIES

• Acid pKa: 14.562348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13807298
• LogD (pH = 7.4): 0.6022438
• Log P: 0.67090917
• Molar Refractivity: 102.9053 cm^3
• Polarizability: 39.444115 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds