2-(2,3-dihydro-1-benzofuran-6-yl)-N-(2,2-dimethyloxan-4-yl)acetamide

• ChemBase ID: 227509
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C(=O)(NC1CC(OCC1)(C)C)Cc1cc2OCCc2cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCC2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H23NO3/c1-17(2)11-14(6-8-21-17)18-16(19)10-12-3-4-13-5-7-20-15(13)9-12/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: KFYURCSCLFOJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-(2,2-dimethyloxan-4-yl)acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-(2,2-dimethyloxan-4-yl)acetamide

Database IDs

• PubChem SID: 164283419
• PubChem CID: 71754639

CALCULATED PROPERTIES

• Acid pKa: 15.51739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5682825
• LogD (pH = 7.4): 1.5682826
• Log P: 1.5682826
• Molar Refractivity: 81.3898 cm^3
• Polarizability: 31.624144 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds