3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]propanamide

• ChemBase ID: 227335
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(=O)(NCC(=O)c1ccc(cc1)OC)CCc1cc2c(OCC2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H21NO4/c1-24-17-6-4-15(5-7-17)18(22)13-21-20(23)9-3-14-2-8-19-16(12-14)10-11-25-19/h2,4-8,12H,3,9-11,13H2,1H3,(H,21,23)
• InChIKey: DMNBBXBMPWEDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]propanamide

Database IDs

• PubChem SID: 164283245
• PubChem CID: 71754463

CALCULATED PROPERTIES

• Acid pKa: 12.998529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4290645
• LogD (pH = 7.4): 2.4290636
• Log P: 2.4290645
• Molar Refractivity: 94.8232 cm^3
• Polarizability: 36.45931 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds