N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 217828
• Molecular Formular: C28H21NO6
• Molecular Mass: 467.46944
• Monoisotopic Mass: 467.1368874
• SMILES: c1(c(NC(=O)c2cc3c(OCO3)cc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)ccc(c2)C(C)C
• Canonical SMILES: O=c1oc2ccc(cc2c(c1)c1oc2c(c1NC(=O)c1ccc3c(c1)OCO3)cccc2)C(C)C
• InChI: InChI=1S/C28H21NO6/c1-15(2)16-7-9-22-19(11-16)20(13-25(30)34-22)27-26(18-5-3-4-6-21(18)35-27)29-28(31)17-8-10-23-24(12-17)33-14-32-23/h3-13,15H,14H2,1-2H3,(H,29,31)
• InChIKey: XWDCOVLZTGUFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(6-isopropyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164273738
• PubChem CID: 16407821

CALCULATED PROPERTIES

• Acid pKa: 8.156146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2549005
• LogD (pH = 7.4): 5.189428
• Log P: 5.2558103
• Molar Refractivity: 139.3111 cm^3
• Polarizability: 50.17961 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds