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

• ChemBase ID: 740382
• Molecular Formular: C20H18FN3O
• Molecular Mass: 335.3748232
• Monoisotopic Mass: 335.14339043
• SMILES: n1c(noc1CCCc1c[nH]c2c1cccc2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18FN3O/c21-16-7-3-5-14(11-16)12-19-23-20(25-24-19)10-4-6-15-13-22-18-9-2-1-8-17(15)18/h1-3,5,7-9,11,13,22H,4,6,10,12H2
• InChIKey: IQNMPGDNKYVYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}propyl)-1H-indole
• IUPAC Traditional name: 3-(3-{3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}propyl)-1H-indole
• Synonyms: 3-{3-[3-(3-fluorobenzyl)-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): 5.232522
• LogD (pH = 7.4): 5.232522
• Log P: 5.232522
• Molar Refractivity: 95.6879 cm^3
• Polarizability: 36.59938 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -5.44
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6