N-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-benzofuran-3-yl]furan-2-carboxamide

• ChemBase ID: 218451
• Molecular Formular: C22H15NO6
• Molecular Mass: 389.3576
• Monoisotopic Mass: 389.08993721
• SMILES: c1(c(NC(=O)c2occc2)c2c(o1)cccc2)C(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccco1)Nc1c(oc2c1cccc2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H15NO6/c24-20(13-7-8-16-18(12-13)28-11-10-27-16)21-19(14-4-1-2-5-15(14)29-21)23-22(25)17-6-3-9-26-17/h1-9,12H,10-11H2,(H,23,25)
• InChIKey: VBFZIWLDDBCUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-benzofuran-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-benzofuran-3-yl]furan-2-carboxamide

Database IDs

• PubChem SID: 164274361
• PubChem CID: 8721829

CALCULATED PROPERTIES

• Acid pKa: 5.746723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6441197
• LogD (pH = 7.4): 2.6750395
• Log P: 3.8269873
• Molar Refractivity: 104.2339 cm^3
• Polarizability: 40.16553 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