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

• ChemBase ID: 218147
• 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)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)oc(=O)cc2c1oc2c(c1NC(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C27H19NO6/c1-14-9-15(2)24-18(12-23(29)33-22(24)10-14)26-25(17-5-3-4-6-19(17)34-26)28-27(30)16-7-8-20-21(11-16)32-13-31-20/h3-12H,13H2,1-2H3,(H,28,30)
• InChIKey: DVRFFPYPPVHFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274057
• PubChem CID: 16408125

CALCULATED PROPERTIES

• Acid pKa: 8.156333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0367346
• LogD (pH = 7.4): 4.9712877
• Log P: 5.037644
• Molar Refractivity: 135.2027 cm^3
• Polarizability: 48.26413 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