5-[5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 620813
• Molecular Formular: C18H11FN4O2
• Molecular Mass: 334.3039432
• Monoisotopic Mass: 334.08660383
• SMILES: c1(c2oc3c(c2C)cccc3F)nc(no1)c1cc2nc[nH]c2cc1
• Canonical SMILES: Fc1cccc2c1oc(c2C)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H11FN4O2/c1-9-11-3-2-4-12(19)16(11)24-15(9)18-22-17(23-25-18)10-5-6-13-14(7-10)21-8-20-13/h2-8H,1H3,(H,20,21)
• InChIKey: JFEHETYJLILPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• Synonyms: 5-[5-(7-fluoro-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.503526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0400896
• LogD (pH = 7.4): 4.289863
• Log P: 4.294611
• Molar Refractivity: 110.0735 cm^3
• Polarizability: 36.13261 Å^3
• Polar Surface Area: 80.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.91
• LOG S: -6.08
• Polar Surface Area: 80.74 Å^2
• Rotatable Bonds: 2