N-[(2S)-1-hydroxypropan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase ID: 218515
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](CO)C)cc2
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O)C
• InChI: InChI=1S/C21H21NO6/c1-13(11-23)22-20(24)12-27-16-7-8-17-18(10-16)28-19(21(17)25)9-14-3-5-15(26-2)6-4-14/h3-10,13,23H,11-12H2,1-2H3,(H,22,24)/b19-9-/t13-/m0/s1
• InChIKey: NQUMSSHWJUDXOE-ATDWHHCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxypropan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamide

Database IDs

• PubChem SID: 164274425
• PubChem CID: 16408475

CALCULATED PROPERTIES

• Acid pKa: 13.107009
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5081215
• LogD (pH = 7.4): 1.5081208
• Log P: 1.5081216
• Molar Refractivity: 103.4873 cm^3
• Polarizability: 39.526806 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