{[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl](2-fluorophenyl)methyl}dimethylamine

• ChemBase ID: 380456
• Molecular Formular: C18H16FN5O
• Molecular Mass: 337.3509432
• Monoisotopic Mass: 337.13388838
• SMILES: c1(nc(no1)c1cc2nc[nH]c2cc1)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)c1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C18H16FN5O/c1-24(2)16(12-5-3-4-6-13(12)19)18-22-17(23-25-18)11-7-8-14-15(9-11)21-10-20-14/h3-10,16H,1-2H3,(H,20,21)
• InChIKey: PRZXKQVSRXCLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl](2-fluorophenyl)methyl}dimethylamine
• IUPAC Traditional name: {[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl](2-fluorophenyl)methyl}dimethylamine
• Synonyms: 1-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-fluorophenyl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6643836
• LogD (pH = 7.4): 3.566918
• Log P: 3.5914872
• Molar Refractivity: 103.4397 cm^3
• Polarizability: 36.321297 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -3.72
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4