N-[(2S)-1-hydroxypropan-2-yl]-2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase ID: 220094
• Molecular Formular: C23H25NO8
• Molecular Mass: 443.4465
• Monoisotopic Mass: 443.15801677
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)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\c1cc(OC)c(cc1OC)OC)/C2=O)C
• InChI: InChI=1S/C23H25NO8/c1-13(11-25)24-22(26)12-31-15-5-6-16-18(9-15)32-21(23(16)27)8-14-7-19(29-3)20(30-4)10-17(14)28-2/h5-10,13,25H,11-12H2,1-4H3,(H,24,26)/b21-8-/t13-/m0/s1
• InChIKey: ISDMRJLFXUEZDQ-RSZRJMOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxypropan-2-yl]-2-{[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamide

Database IDs

• PubChem SID: 164276004
• PubChem CID: 17571946

CALCULATED PROPERTIES

• Acid pKa: 13.066751
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1927791
• LogD (pH = 7.4): 1.1927782
• Log P: 1.1927791
• Molar Refractivity: 116.4137 cm^3
• Polarizability: 44.61043 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds