2-(4-methanesulfonylphenyl)-1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole

• ChemBase ID: 391703
• Molecular Formular: C17H18N2O3S2
• Molecular Mass: 362.46642
• Monoisotopic Mass: 362.07588445
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H18N2O3S2/c1-22-15(16-4-3-11-23-16)12-19-10-9-18-17(19)13-5-7-14(8-6-13)24(2,20)21/h3-11,15H,12H2,1-2H3
• InChIKey: TXHXAGCRFUJAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazole
• Synonyms: 1-[2-methoxy-2-(2-thienyl)ethyl]-2-[4-(methylsulfonyl)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.683167
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0584517
• LogD (pH = 7.4): 2.576955
• Log P: 2.5936768
• Molar Refractivity: 105.2309 cm^3
• Polarizability: 37.777733 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.59
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6