N-cyclooctyl-1H-imidazole-1-carboxamide

• ChemBase ID: 280948
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: n1(C(=O)NC2CCCCCCC2)cncc1
• Canonical SMILES: O=C(n1cncc1)NC1CCCCCCC1
• InChI: InChI=1S/C12H19N3O/c16-12(15-9-8-13-10-15)14-11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H,14,16)
• InChIKey: NQIRTZQXJHWDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-cyclooctylimidazole-1-carboxamide
• Synonyms: N-cyclooctyl-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099686
• PubChem SID: 180666479
• PubChem CID: 39871175

CALCULATED PROPERTIES

• Acid pKa: 15.425593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7525455
• LogD (pH = 7.4): 1.753116
• Log P: 1.7531233
• Molar Refractivity: 62.0727 cm^3
• Polarizability: 24.173313 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.606

Product Information

• Purity: 95%