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

• ChemBase ID: 227821
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1(c(ccc(c1)CCNC(=O)CCc1cc2c(OCC2)cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2ccc3c(c2)CCO3)ccc1OC
• InChI: InChI=1S/C21H25NO4/c1-24-19-7-4-16(14-20(19)25-2)9-11-22-21(23)8-5-15-3-6-18-17(13-15)10-12-26-18/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,22,23)
• InChIKey: KLJJKQRHUHIBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283731
• PubChem CID: 71754940

CALCULATED PROPERTIES

• Acid pKa: 15.448217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.052305
• LogD (pH = 7.4): 3.0523052
• Log P: 3.0523052
• Molar Refractivity: 100.7523 cm^3
• Polarizability: 38.923325 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds