N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 218635
• Molecular Formular: C26H17NO6
• Molecular Mass: 439.41628
• Monoisotopic Mass: 439.10558727
• SMILES: c1(c(NC(=O)c2cc3c(OCO3)cc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1NC(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C26H17NO6/c1-14-6-8-16-18(12-23(28)32-21(16)10-14)25-24(17-4-2-3-5-19(17)33-25)27-26(29)15-7-9-20-22(11-15)31-13-30-20/h2-12H,13H2,1H3,(H,27,29)
• InChIKey: JREPBIJLUXTRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(7-methyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164274545
• PubChem CID: 16408588

CALCULATED PROPERTIES

• Acid pKa: 8.157278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.523315
• LogD (pH = 7.4): 4.457999
• Log P: 4.5242224
• Molar Refractivity: 130.1615 cm^3
• Polarizability: 46.499954 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds