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

• ChemBase ID: 213492
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3)O)ccc1OC
• InChI: InChI=1S/C22H23NO6/c1-13-16-6-5-15(24)11-19(16)29-22(26)17(13)12-21(25)23-9-8-14-4-7-18(27-2)20(10-14)28-3/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,23,25)
• InChIKey: GLRSISLZDDNHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269402
• PubChem CID: 6236191

CALCULATED PROPERTIES

• Acid pKa: 7.766806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4112632
• LogD (pH = 7.4): 2.259516
• Log P: 2.4135916
• Molar Refractivity: 107.4479 cm^3
• Polarizability: 41.36978 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds