3-(2,3-dihydro-1-benzofuran-5-yl)-N-(7-methoxyquinolin-3-yl)propanamide

• ChemBase ID: 226579
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: n1c2cc(ccc2cc(NC(=O)CCc2cc3c(OCC3)cc2)c1)OC
• Canonical SMILES: COc1ccc2c(c1)ncc(c2)NC(=O)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H20N2O3/c1-25-18-5-4-15-11-17(13-22-19(15)12-18)23-21(24)7-3-14-2-6-20-16(10-14)8-9-26-20/h2,4-6,10-13H,3,7-9H2,1H3,(H,23,24)
• InChIKey: HQSGEJMYAUXYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(7-methoxyquinolin-3-yl)propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(7-methoxyquinolin-3-yl)propanamide

Database IDs

• PubChem SID: 164282489
• PubChem CID: 71753741

CALCULATED PROPERTIES

• Acid pKa: 13.003943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3595815
• LogD (pH = 7.4): 3.3719046
• Log P: 3.3720653
• Molar Refractivity: 100.4012 cm^3
• Polarizability: 39.331657 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds