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

• ChemBase ID: 659515
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: n1c(c(n(c1)CCNC(=O)C)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(CCNC(=O)C)cnc1c1ccccc1
• InChI: InChI=1S/C16H21N3OS/c1-13(20)17-9-10-19-12-18-16(15(19)8-11-21-2)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,17,20)
• InChIKey: RSFYNSKRRIMVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.033712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4035656
• LogD (pH = 7.4): 1.9639109
• Log P: 1.98438
• Molar Refractivity: 88.3057 cm^3
• Polarizability: 35.189102 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.45
• LOG S: -2.65
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7