N-[2-(2H-1,3-benzodioxole-5-carbonyl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide

• ChemBase ID: 218643
• Molecular Formular: C26H21NO8
• Molecular Mass: 475.44684
• Monoisotopic Mass: 475.12671664
• SMILES: c1(c(NC(=O)c2cc(c(c(c2)OC)OC)OC)c2c(o1)cccc2)C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1c(oc2c1cccc2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21NO8/c1-30-20-11-15(12-21(31-2)24(20)32-3)26(29)27-22-16-6-4-5-7-17(16)35-25(22)23(28)14-8-9-18-19(10-14)34-13-33-18/h4-12H,13H2,1-3H3,(H,27,29)
• InChIKey: AVZUDEWMLBBMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxole-5-carbonyl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxole-5-carbonyl)-1-benzofuran-3-yl]-3,4,5-trimethoxybenzamide

Database IDs

• PubChem SID: 164274553
• PubChem CID: 16408596

CALCULATED PROPERTIES

• Acid pKa: 7.1705885
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.395115
• LogD (pH = 7.4): 4.0083466
• Log P: 4.4038277
• Molar Refractivity: 126.0421 cm^3
• Polarizability: 49.015076 Å^3
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds