3-{5-[1-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl}prop-2-yn-1-ol

• ChemBase ID: 861303
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: n1(c(c2sc(C#CCO)cc2)ncc1)c1cc(ccc1OC)OC
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1c1cc(OC)ccc1OC
• InChI: InChI=1S/C18H16N2O3S/c1-22-13-5-7-16(23-2)15(12-13)20-10-9-19-18(20)17-8-6-14(24-17)4-3-11-21/h5-10,12,21H,11H2,1-2H3
• InChIKey: MWYAJUMUHGGUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]thiophen-2-yl}prop-2-yn-1-ol
• IUPAC Traditional name: 3-{5-[1-(2,5-dimethoxyphenyl)imidazol-2-yl]thiophen-2-yl}prop-2-yn-1-ol
• Synonyms: 3-{5-[1-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]-2-thienyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9117763
• LogD (pH = 7.4): 3.0595798
• Log P: 3.0619197
• Molar Refractivity: 111.1562 cm^3
• Polarizability: 36.42936 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.01
• LOG S: -5.11
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6