2-methoxy-N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}benzamide

• ChemBase ID: 217699
• Molecular Formular: C28H23NO5
• Molecular Mass: 453.48592
• Monoisotopic Mass: 453.15762284
• SMILES: c1(c(NC(=O)c2c(OC)cccc2)c2c(o1)cccc2)c1c2c(oc(=O)c1)ccc(c2)C(C)C
• Canonical SMILES: COc1ccccc1C(=O)Nc1c2ccccc2oc1c1cc(=O)oc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C28H23NO5/c1-16(2)17-12-13-24-20(14-17)21(15-25(30)33-24)27-26(18-8-4-7-11-23(18)34-27)29-28(31)19-9-5-6-10-22(19)32-3/h4-16H,1-3H3,(H,29,31)
• InChIKey: HOBLFFRVEBITOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}benzamide
• IUPAC Traditional name: N-[2-(6-isopropyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]-2-methoxybenzamide

Database IDs

• PubChem SID: 164273609
• PubChem CID: 16407696

CALCULATED PROPERTIES

• Acid pKa: 7.733646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.472503
• LogD (pH = 7.4): 5.319339
• Log P: 5.4749055
• Molar Refractivity: 140.0074 cm^3
• Polarizability: 50.24152 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds