N-[4-(1H-imidazol-1-yl)phenyl]azocane-1-carboxamide

• ChemBase ID: 865893
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: C(=O)(N1CCCCCCC1)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H22N4O/c22-17(20-11-4-2-1-3-5-12-20)19-15-6-8-16(9-7-15)21-13-10-18-14-21/h6-10,13-14H,1-5,11-12H2,(H,19,22)
• InChIKey: XUQHDZWRMXCJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-imidazol-1-yl)phenyl]azocane-1-carboxamide
• IUPAC Traditional name: N-[4-(imidazol-1-yl)phenyl]azocane-1-carboxamide
• Synonyms: N-[4-(1H-imidazol-1-yl)phenyl]azocane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.810507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3520944
• LogD (pH = 7.4): 2.7948825
• Log P: 2.8274307
• Molar Refractivity: 98.6835 cm^3
• Polarizability: 33.748722 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -3.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2