N-(2-methoxyethyl)-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 213160
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCOC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COCCNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C21H21NO6/c1-25-10-9-22-20(23)13-27-16-7-8-17-18(12-21(24)28-19(17)11-16)14-3-5-15(26-2)6-4-14/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)
• InChIKey: WUGCBZJTTBXSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164269070
• PubChem CID: 4966724

CALCULATED PROPERTIES

• Acid pKa: 14.38679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7489569
• LogD (pH = 7.4): 1.7489569
• Log P: 1.7489569
• Molar Refractivity: 111.8747 cm^3
• Polarizability: 39.609547 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds