N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide

• ChemBase ID: 533649
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(ccn1)Cc1ccccc1)CN(C(=O)C1N(C)CCCCC1)C
• Canonical SMILES: CN(C(=O)C1CCCCCN1C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-22-13-8-4-7-11-18(22)20(25)23(2)16-19-21-12-14-24(19)15-17-9-5-3-6-10-17/h3,5-6,9-10,12,14,18H,4,7-8,11,13,15-16H2,1-2H3
• InChIKey: FRZQUVKWRDTGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethylazepane-2-carboxamide
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1-dimethyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5404709
• LogD (pH = 7.4): 1.5873104
• Log P: 2.4427722
• Molar Refractivity: 100.5803 cm^3
• Polarizability: 38.921246 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.64
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5