N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 197575
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H23NO6/c1-14-10-22(25)29-19-12-16(5-6-17(14)19)28-13-21(24)23-9-8-15-4-7-18(26-2)20(11-15)27-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,24)
• InChIKey: JWBNVIYXZJOVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253485
• PubChem CID: 1082765

CALCULATED PROPERTIES

• Acid pKa: 14.6158085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5175915
• LogD (pH = 7.4): 2.5175915
• Log P: 2.5175915
• Molar Refractivity: 107.3913 cm^3
• Polarizability: 41.43982 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