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

• ChemBase ID: 220312
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)N[C@H](CO)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H23NO7/c1-13(11-24)23-21(25)12-29-16-6-4-15-8-17(22(26)30-19(15)10-16)14-5-7-18(27-2)20(9-14)28-3/h4-10,13,24H,11-12H2,1-3H3,(H,23,25)/t13-/m0/s1
• InChIKey: ZHBPDLGVYDGUOK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276222
• PubChem CID: 17572134

CALCULATED PROPERTIES

• Acid pKa: 13.212098
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5996233
• LogD (pH = 7.4): 1.5996228
• Log P: 1.5996234
• Molar Refractivity: 108.9049 cm^3
• Polarizability: 42.150143 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