4-(oxolan-2-ylmethoxy)benzamide

• ChemBase ID: 256282
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(c1ccc(OCC2OCCC2)cc1)N
• Canonical SMILES: NC(=O)c1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C12H15NO3/c13-12(14)9-3-5-10(6-4-9)16-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H2,13,14)
• InChIKey: NBXYEYDZHYVHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethoxy)benzamide
• IUPAC Traditional name: 4-(oxolan-2-ylmethoxy)benzamide
• Synonyms: 4-(tetrahydrofuran-2-ylmethoxy)benzamide

Database IDs

• MDL Number: MFCD07295846
• PubChem SID: 164312192
• PubChem CID: 4885432

CALCULATED PROPERTIES

• Acid pKa: 14.613719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0848038
• LogD (pH = 7.4): 1.0848039
• Log P: 1.0848038
• Molar Refractivity: 59.8543 cm^3
• Polarizability: 23.023333 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%