2-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

• ChemBase ID: 219512
• Molecular Formular: C21H23NO7
• Molecular Mass: 401.40982
• Monoisotopic Mass: 401.14745208
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)CC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C21H23NO7/c1-25-14-7-5-12(9-17(14)27-3)11-22-18(23)10-16-13-6-8-15(26-2)20(28-4)19(13)21(24)29-16/h5-9,16H,10-11H2,1-4H3,(H,22,23)
• InChIKey: NROVRZJPDMGWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164275422
• PubChem CID: 16409414

CALCULATED PROPERTIES

• Acid pKa: 14.236392
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8132347
• LogD (pH = 7.4): 1.8132347
• Log P: 1.8132347
• Molar Refractivity: 104.2764 cm^3
• Polarizability: 40.476906 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds