N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 479653
• Molecular Formular: C19H15F2N3O
• Molecular Mass: 339.3387064
• Monoisotopic Mass: 339.11831856
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2c(c3ncc[nH]3)cccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1ccccc1c1ncc[nH]1)F
• InChI: InChI=1S/C19H15F2N3O/c20-12-5-6-16(21)15(11-12)19(7-8-19)24-18(25)14-4-2-1-3-13(14)17-22-9-10-23-17/h1-6,9-11H,7-8H2,(H,22,23)(H,24,25)
• InChIKey: XBPGMZJXBMVUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7870367
• LogD (pH = 7.4): 3.334101
• Log P: 3.3530726
• Molar Refractivity: 100.2357 cm^3
• Polarizability: 33.96758 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.13
• LOG S: -3.49
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4