N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-phenylacetamide

• ChemBase ID: 182987
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: O1c2c(OCC1CNC(=O)Cc1ccccc1)cccc2
• Canonical SMILES: O=C(Cc1ccccc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17NO3/c19-17(10-13-6-2-1-3-7-13)18-11-14-12-20-15-8-4-5-9-16(15)21-14/h1-9,14H,10-12H2,(H,18,19)
• InChIKey: FURMYOSGMQKSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-phenylacetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-phenylacetamide

Database IDs

• PubChem SID: 164238897
• PubChem CID: 2853396

CALCULATED PROPERTIES

• Acid pKa: 15.2779255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.402348
• LogD (pH = 7.4): 2.402348
• Log P: 2.402348
• Molar Refractivity: 78.8011 cm^3
• Polarizability: 30.960402 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds