N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 375245
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1ccccc1c1ncc[nH]1)C1CCCCC1
• InChI: InChI=1S/C20H27N3OS/c1-2-25-15-14-23(16-8-4-3-5-9-16)20(24)18-11-7-6-10-17(18)19-21-12-13-22-19/h6-7,10-13,16H,2-5,8-9,14-15H2,1H3,(H,21,22)
• InChIKey: VRCCZIQEVBIBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.0
• LOG S: -4.37
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 115.9241 cm^3
• Polarizability: 41.00132 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.354272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4566498
• LogD (pH = 7.4): 4.0032735
• Log P: 4.022208