N-(1H-imidazol-2-yl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 225789
• Molecular Formular: C21H17N3O5
• Molecular Mass: 391.37678
• Monoisotopic Mass: 391.11682066
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)Nc2ncc[nH]2)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)Nc1[nH]ccn1
• InChI: InChI=1S/C21H17N3O5/c1-27-17-4-2-3-14-11-16(20(26)29-19(14)17)13-5-7-15(8-6-13)28-12-18(25)24-21-22-9-10-23-21/h2-11H,12H2,1H3,(H2,22,23,24,25)
• InChIKey: LTODWWORMPTXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-yl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(1H-imidazol-2-yl)-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164281699
• PubChem CID: 71753561

CALCULATED PROPERTIES

• Acid pKa: 9.624866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6081731
• LogD (pH = 7.4): 2.6116154
• Log P: 2.61417
• Molar Refractivity: 105.7171 cm^3
• Polarizability: 39.875862 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds