4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methoxy]-1H-indole

• ChemBase ID: 619999
• Molecular Formular: C19H14F3N3O2
• Molecular Mass: 373.3285696
• Monoisotopic Mass: 373.10381136
• SMILES: n1c(noc1COc1c2c([nH]cc2)ccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)COc1cccc2c1cc[nH]2)(F)F
• InChI: InChI=1S/C19H14F3N3O2/c20-19(21,22)13-4-1-3-12(9-13)10-17-24-18(27-25-17)11-26-16-6-2-5-15-14(16)7-8-23-15/h1-9,23H,10-11H2
• InChIKey: XCKKOTXWDPFUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methoxy]-1H-indole
• IUPAC Traditional name: 4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methoxy]-1H-indole
• Synonyms: 4-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methoxy)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.625257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.805419
• LogD (pH = 7.4): 4.805419
• Log P: 4.805419
• Molar Refractivity: 93.4834 cm^3
• Polarizability: 35.12067 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -5.05
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6