3-{2-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]ethyl}-5-methyl-1,2,4-oxadiazole

• ChemBase ID: 321138
• Molecular Formular: C21H18N4O
• Molecular Mass: 342.39382
• Monoisotopic Mass: 342.14806122
• SMILES: c1(n(ccn1)CCc1nc(on1)C)c1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: Cc1onc(n1)CCn1ccnc1c1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C21H18N4O/c1-14-23-20(24-26-14)8-10-25-11-9-22-21(25)16-6-7-19-17(13-16)12-15-4-2-3-5-18(15)19/h2-7,9,11,13H,8,10,12H2,1H3
• InChIKey: OQMCHKHLBUPNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]ethyl}-5-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{2-[2-(9H-fluoren-2-yl)imidazol-1-yl]ethyl}-5-methyl-1,2,4-oxadiazole
• Synonyms: 3-{2-[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]ethyl}-5-methyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6588125
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6663451
• LogD (pH = 7.4): 4.263912
• Log P: 4.2855415
• Molar Refractivity: 111.706 cm^3
• Polarizability: 39.397026 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: 3.31
• LOG S: -5.63
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4