N-[2-(7,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 218234
• Molecular Formular: C27H19NO6
• Molecular Mass: 453.44286
• Monoisotopic Mass: 453.12123733
• SMILES: c1(c(NC(=O)c2cc3c(OCO3)cc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)c(c(cc2)C)C
• Canonical SMILES: O=c1cc(c2oc3c(c2NC(=O)c2ccc4c(c2)OCO4)cccc3)c2c(o1)c(C)c(cc2)C
• InChI: InChI=1S/C27H19NO6/c1-14-7-9-17-19(12-23(29)34-25(17)15(14)2)26-24(18-5-3-4-6-20(18)33-26)28-27(30)16-8-10-21-22(11-16)32-13-31-21/h3-12H,13H2,1-2H3,(H,28,30)
• InChIKey: BXVQBFMECKITQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7,8-dimethyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(7,8-dimethyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164274144
• PubChem CID: 16408209

CALCULATED PROPERTIES

• Acid pKa: 8.1571455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.036736
• LogD (pH = 7.4): 4.971402
• Log P: 5.037644
• Molar Refractivity: 135.2027 cm^3
• Polarizability: 48.264675 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds