3-(2,3-dihydro-1-benzofuran-5-yl)-N-(oxan-4-ylmethyl)propanamide

• ChemBase ID: 227665
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C(=O)(NCC1CCOCC1)CCc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)CCO2)NCC1CCOCC1
• InChI: InChI=1S/C17H23NO3/c19-17(18-12-14-5-8-20-9-6-14)4-2-13-1-3-16-15(11-13)7-10-21-16/h1,3,11,14H,2,4-10,12H2,(H,18,19)
• InChIKey: VYPGBCCZDDSYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(oxan-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(oxan-4-ylmethyl)propanamide

Database IDs

• PubChem SID: 164283575
• PubChem CID: 71754789

CALCULATED PROPERTIES

• Acid pKa: 15.717139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7762995
• LogD (pH = 7.4): 1.7763003
• Log P: 1.7763003
• Molar Refractivity: 81.7518 cm^3
• Polarizability: 31.625332 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds