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

• ChemBase ID: 217831
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H17N3O5/c1-9-12(6-15(23)19-3-2-10-7-18-8-20-10)17(24)25-14-5-11(21)4-13(22)16(9)14/h4-5,7-8,21-22H,2-3,6H2,1H3,(H,18,20)(H,19,23)
• InChIKey: RBSQWHPPWYHLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273741
• PubChem CID: 16407823

CALCULATED PROPERTIES

• Acid pKa: 7.4535565
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.4577933
• LogD (pH = 7.4): -0.023447035
• Log P: 0.07128403
• Molar Refractivity: 88.8794 cm^3
• Polarizability: 33.810406 Å^3
• Polar Surface Area: 124.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds