2-{[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-N-[(2S)-1-hydroxypropan-2-yl]acetamide

• ChemBase ID: 219405
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@H](CO)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H23NO7/c1-13(10-24)23-21(25)12-29-15-5-6-16-19(9-15)30-11-17(22(16)26)14-4-7-18(27-2)20(8-14)28-3/h4-9,11,13,24H,10,12H2,1-3H3,(H,23,25)/t13-/m0/s1
• InChIKey: WCNIDGZHSOKSIW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• IUPAC Traditional name: 2-{[3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}-N-[(2S)-1-hydroxypropan-2-yl]acetamide

Database IDs

• PubChem SID: 164275315
• PubChem CID: 16409308

CALCULATED PROPERTIES

• Acid pKa: 13.110155
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4857444
• LogD (pH = 7.4): 1.4857435
• Log P: 1.4857444
• Molar Refractivity: 108.6444 cm^3
• Polarizability: 42.06458 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds