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

• ChemBase ID: 218612
• Molecular Formular: C21H13NO6
• Molecular Mass: 375.33102
• Monoisotopic Mass: 375.07428714
• SMILES: c1(c(NC(=O)c2occc2)c2c(o1)cccc2)C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccco1)Nc1c(oc2c1cccc2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H13NO6/c23-19(12-7-8-15-17(10-12)27-11-26-15)20-18(13-4-1-2-5-14(13)28-20)22-21(24)16-6-3-9-25-16/h1-10H,11H2,(H,22,24)
• InChIKey: VQBWFWWKTWBWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274522
• PubChem CID: 16408564

CALCULATED PROPERTIES

• Acid pKa: 5.746549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7541623
• LogD (pH = 7.4): 2.7850907
• Log P: 3.9370883
• Molar Refractivity: 99.0434 cm^3
• Polarizability: 38.325924 Å^3
• Polar Surface Area: 90.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds