5-bromo-N-(4-phenylbutyl)furan-2-carboxamide

• ChemBase ID: 310958
• Molecular Formular: C15H16BrNO2
• Molecular Mass: 322.19704
• Monoisotopic Mass: 321.03644076
• SMILES: c1(oc(cc1)Br)C(=O)NCCCCc1ccccc1
• Canonical SMILES: Brc1ccc(o1)C(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C15H16BrNO2/c16-14-10-9-13(19-14)15(18)17-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9-10H,4-5,8,11H2,(H,17,18)
• InChIKey: COIGSIMGQRLSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(4-phenylbutyl)furan-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-(4-phenylbutyl)furan-2-carboxamide
• Synonyms: 5-bromo-N-(4-phenylbutyl)-2-furamide

Database IDs

• CAS Number: 353466-89-4
• MDL Number: MFCD00816448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4791887
• LogD (pH = 7.4): 3.4791884
• Log P: 3.4791887
• Molar Refractivity: 78.3984 cm^3
• Polarizability: 29.767784 Å^3
• Polar Surface Area: 42.24 Å^2