N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 422642
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)CC(NC(=O)c2c(c3ncc[nH]3)cccc2)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H26N4O2/c26-19-13-15(14-25(19)16-7-3-1-2-4-8-16)24-21(27)18-10-6-5-9-17(18)20-22-11-12-23-20/h5-6,9-12,15-16H,1-4,7-8,13-14H2,(H,22,23)(H,24,27)
• InChIKey: JWZMHAYDAFZCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8751996
• LogD (pH = 7.4): 2.4223688
• Log P: 2.4413493
• Molar Refractivity: 113.8055 cm^3
• Polarizability: 40.25116 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.43
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4