2-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazole

• ChemBase ID: 334891
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(c2c(c(OC)ccc2)OC)n(Cc2n(cnc2)CC)ccn1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1Cc1cncn1CC
• InChI: InChI=1S/C17H20N4O2/c1-4-20-12-18-10-13(20)11-21-9-8-19-17(21)14-6-5-7-15(22-2)16(14)23-3/h5-10,12H,4,11H2,1-3H3
• InChIKey: TWOFRELCEFBUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazole
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-1-[(3-ethylimidazol-4-yl)methyl]imidazole
• Synonyms: 2-(2,3-dimethoxyphenyl)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98132026
• LogD (pH = 7.4): 1.8027271
• Log P: 1.8943678
• Molar Refractivity: 99.0277 cm^3
• Polarizability: 34.21769 Å^3
• Polar Surface Area: 54.1 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: 1.18
• LOG S: -2.49
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 6