3-{3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole

• ChemBase ID: 747372
• Molecular Formular: C19H16FN3O
• Molecular Mass: 321.3482432
• Monoisotopic Mass: 321.12774037
• SMILES: n1c(noc1CCCc1c[nH]c2c1cccc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(n1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16FN3O/c20-15-7-3-5-13(11-15)19-22-18(24-23-19)10-4-6-14-12-21-17-9-2-1-8-16(14)17/h1-3,5,7-9,11-12,21H,4,6,10H2
• InChIKey: KRLBLFNVXXKGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole
• IUPAC Traditional name: 3-{3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole
• Synonyms: 3-{3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.316652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2697444
• LogD (pH = 7.4): 5.2697444
• Log P: 5.2697444
• Molar Refractivity: 101.7527 cm^3
• Polarizability: 35.52983 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -5.36
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5