2-{5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}acetamide

• ChemBase ID: 696033
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)N)CC(SC)C
• Canonical SMILES: CSC(Cc1n(cnc1c1ccccc1)CC(=O)N)C
• InChI: InChI=1S/C15H19N3OS/c1-11(20-2)8-13-15(12-6-4-3-5-7-12)17-10-18(13)9-14(16)19/h3-7,10-11H,8-9H2,1-2H3,(H2,16,19)
• InChIKey: MHFGUKWPGFZRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{5-[2-(methylsulfanyl)propyl]-4-phenylimidazol-1-yl}acetamide
• Synonyms: 2-{5-[2-(methylthio)propyl]-4-phenyl-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.240685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4077024
• LogD (pH = 7.4): 1.9291717
• Log P: 1.946355
• Molar Refractivity: 83.2869 cm^3
• Polarizability: 33.344254 Å^3
• Polar Surface Area: 60.91 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: 1.31
• LOG S: -2.43
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 6