5-(2,6-dimethoxyphenyl)-1-[3-(methylsulfanyl)propyl]-4-phenyl-1H-imidazole

• ChemBase ID: 534957
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: c1(c(ncn1CCCSC)c1ccccc1)c1c(OC)cccc1OC
• Canonical SMILES: CSCCCn1cnc(c1c1c(OC)cccc1OC)c1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-24-17-11-7-12-18(25-2)19(17)21-20(16-9-5-4-6-10-16)22-15-23(21)13-8-14-26-3/h4-7,9-12,15H,8,13-14H2,1-3H3
• InChIKey: GYQMFQUTRWQXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-1-[3-(methylsulfanyl)propyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-1-[3-(methylsulfanyl)propyl]-4-phenylimidazole
• Synonyms: 5-(2,6-dimethoxyphenyl)-1-[3-(methylthio)propyl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2640867
• LogD (pH = 7.4): 4.370072
• Log P: 4.371648
• Molar Refractivity: 108.4511 cm^3
• Polarizability: 44.51196 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -4.88
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 8