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

• ChemBase ID: 227797
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C(=O)(NCc1cc(c(cc1)OC)OC)CCc1cc2c(OCC2)cc1
• Canonical SMILES: COc1cc(CNC(=O)CCc2ccc3c(c2)CCO3)ccc1OC
• InChI: InChI=1S/C20H23NO4/c1-23-18-7-4-15(12-19(18)24-2)13-21-20(22)8-5-14-3-6-17-16(11-14)9-10-25-17/h3-4,6-7,11-12H,5,8-10,13H2,1-2H3,(H,21,22)
• InChIKey: QXTMCJBWJIWNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283707
• PubChem CID: 71754917

CALCULATED PROPERTIES

• Acid pKa: 15.219176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.763644
• LogD (pH = 7.4): 2.763644
• Log P: 2.763644
• Molar Refractivity: 95.9973 cm^3
• Polarizability: 37.08078 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds