2-(4-methyl-1H-imidazol-5-yl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazole

• ChemBase ID: 837771
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc3c(OC(C3)C)cc2)ccn1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C16H16N4O/c1-10-7-12-8-13(3-4-14(12)21-10)20-6-5-17-16(20)15-11(2)18-9-19-15/h3-6,8-10H,7H2,1-2H3,(H,18,19)
• InChIKey: AYVJWMAUMWAMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-imidazol-5-yl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5-methyl-3H-imidazol-4-yl)imidazole
• Synonyms: 5'-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.110617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5617493
• LogD (pH = 7.4): 1.9829639
• Log P: 1.9928741
• Molar Refractivity: 100.7234 cm^3
• Polarizability: 31.653652 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -4.54
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2