N-cycloheptylfuran-2-carboxamide

• ChemBase ID: 239159
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(c1occc1)NC1CCCCCC1
• Canonical SMILES: O=C(c1ccco1)NC1CCCCCC1
• InChI: InChI=1S/C12H17NO2/c14-12(11-8-5-9-15-11)13-10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H,13,14)
• InChIKey: LRNVCPIPFWXJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptylfuran-2-carboxamide
• IUPAC Traditional name: N-cycloheptylfuran-2-carboxamide
• Synonyms: N-cycloheptylfuran-2-carboxamide

Database IDs

• MDL Number: MFCD00707346
• PubChem SID: 164295069
• PubChem CID: 674951

CALCULATED PROPERTIES

• Acid pKa: 14.140711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.351648
• LogD (pH = 7.4): 2.3516479
• Log P: 2.351648
• Molar Refractivity: 58.0392 cm^3
• Polarizability: 22.200943 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.627

Product Information

• Purity: 95%