3-(1H-imidazol-2-yl)-N-methyl-N-[2-(phenylsulfanyl)ethyl]benzamide

• ChemBase ID: 540644
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: C(=O)(c1cc(c2ncc[nH]2)ccc1)N(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1ncc[nH]1)CCSc1ccccc1
• InChI: InChI=1S/C19H19N3OS/c1-22(12-13-24-17-8-3-2-4-9-17)19(23)16-7-5-6-15(14-16)18-20-10-11-21-18/h2-11,14H,12-13H2,1H3,(H,20,21)
• InChIKey: OXSAZTDRVFEBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-N-methyl-N-[2-(phenylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-N-methyl-N-[2-(phenylsulfanyl)ethyl]benzamide
• Synonyms: 3-(1H-imidazol-2-yl)-N-methyl-N-[2-(phenylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6834695
• LogD (pH = 7.4): 3.3192866
• Log P: 3.347791
• Molar Refractivity: 110.0373 cm^3
• Polarizability: 38.41796 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -4.1
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6