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

• ChemBase ID: 214346
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3O)O)ccc1OC
• InChI: InChI=1S/C22H23NO7/c1-12-14-5-6-16(24)20(26)21(14)30-22(27)15(12)11-19(25)23-9-8-13-4-7-17(28-2)18(10-13)29-3/h4-7,10,24,26H,8-9,11H2,1-3H3,(H,23,25)
• InChIKey: FREJFNQDDHRGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270256
• PubChem CID: 6221949

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7585897
• LogD (pH = 7.4): 2.658738
• Log P: 2.7600262
• Molar Refractivity: 109.4288 cm^3
• Polarizability: 42.006588 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds