3-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 519096
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: c1(c(ncn1CCOc1nonc1C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1nonc1OCCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C17H16N6O2/c1-12-17(22-25-21-12)24-10-9-23-11-20-14(13-5-3-2-4-6-13)15(23)16-18-7-8-19-16/h2-8,11H,9-10H2,1H3,(H,18,19)
• InChIKey: SCBNHSIEICCOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-{2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
• Synonyms: 3'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5'-phenyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.4354 cm^3
• Polarizability: 35.922733 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.023362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5237405
• LogD (pH = 7.4): 1.8886424
• Log P: 1.8965515

供应商提供(Chembridge)

• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.9
• LOG S: -4.12