2-{2-[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]ethyl}pyrazine

• ChemBase ID: 522416
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(c2n(ccn2)CCc2nccnc2)c(oc2c1cccc2)CC
• Canonical SMILES: CCc1oc2c(c1c1nccn1CCc1cnccn1)cccc2
• InChI: InChI=1S/C19H18N4O/c1-2-16-18(15-5-3-4-6-17(15)24-16)19-22-10-12-23(19)11-7-14-13-20-8-9-21-14/h3-6,8-10,12-13H,2,7,11H2,1H3
• InChIKey: ADTJUUBUQOAEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]ethyl}pyrazine
• IUPAC Traditional name: 2-{2-[2-(2-ethyl-1-benzofuran-3-yl)imidazol-1-yl]ethyl}pyrazine
• Synonyms: 2-{2-[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]ethyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2139452
• LogD (pH = 7.4): 2.5834413
• Log P: 2.5920422
• Molar Refractivity: 102.0019 cm^3
• Polarizability: 36.752674 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.78
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5