N-(4-{1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase ID: 863908
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(n(ccn1)CCSC(C)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CCSC(C)C
• InChI: InChI=1S/C16H21N3OS/c1-12(2)21-11-10-19-9-8-17-16(19)14-4-6-15(7-5-14)18-13(3)20/h4-9,12H,10-11H2,1-3H3,(H,18,20)
• InChIKey: TVGNSTXBNYMIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[2-(isopropylsulfanyl)ethyl]imidazol-2-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[2-(isopropylthio)ethyl]-1H-imidazol-2-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.094588
• LogD (pH = 7.4): 2.6769164
• Log P: 2.6991286
• Molar Refractivity: 100.2658 cm^3
• Polarizability: 34.4796 Å^3
• Polar Surface Area: 46.92 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: 2.54
• LOG S: -3.58
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6