2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 214174
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C23H25NO6/c1-14-17-9-10-19(28-3)22(29-4)21(17)30-23(26)18(14)13-20(25)24-12-11-15-5-7-16(27-2)8-6-15/h5-10H,11-13H2,1-4H3,(H,24,25)
• InChIKey: RFGSSMNTOYIKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164270084
• PubChem CID: 4869589

CALCULATED PROPERTIES

• Acid pKa: 14.635479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5594857
• LogD (pH = 7.4): 2.5594857
• Log P: 2.5594857
• Molar Refractivity: 111.9302 cm^3
• Polarizability: 43.279285 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