N-(oxolan-2-ylmethyl)-2-phenoxyacetamide

• ChemBase ID: 53569
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(NCC1OCCC1)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C13H17NO3/c15-13(14-9-12-7-4-8-16-12)10-17-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,14,15)
• InChIKey: TZSZZYGHGXEJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
• Synonyms: 2-Phenoxy-N-(tetrahydro-2-furanylmethyl)acetamide

Database IDs

• MDL Number: MFCD00686851
• PubChem SID: 162058332
• PubChem CID: 2853002

CALCULATED PROPERTIES

• Acid pKa: 15.040089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1288804
• LogD (pH = 7.4): 1.1288804
• Log P: 1.1288804
• Molar Refractivity: 63.5794 cm^3
• Polarizability: 25.074635 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false