1-[2-methoxy-2-(thiophen-2-yl)ethyl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole

• ChemBase ID: 420113
• Molecular Formular: C19H22N2OS2
• Molecular Mass: 358.52078
• Monoisotopic Mass: 358.11735533
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)CC(c1sccc1)OC
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CC(c1cccs1)OC
• InChI: InChI=1S/C19H22N2OS2/c1-22-17(18-9-6-11-24-18)13-21-14-20-19(16(21)10-12-23-2)15-7-4-3-5-8-15/h3-9,11,14,17H,10,12-13H2,1-2H3
• InChIKey: VRYVVJVXXAIKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-5-[2-(methylsulfanyl)ethyl]-4-phenylimidazole
• Synonyms: 1-[2-methoxy-2-(2-thienyl)ethyl]-5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.038353
• LogD (pH = 7.4): 4.5927405
• Log P: 4.6126633
• Molar Refractivity: 103.1283 cm^3
• Polarizability: 40.991222 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.78
• LOG S: -5.04
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 8