methyl(2-phenylethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase ID: 547127
• Molecular Formular: C20H20F3N3O
• Molecular Mass: 375.3875096
• Monoisotopic Mass: 375.15584694
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C20H20F3N3O/c1-26(11-10-15-6-3-2-4-7-15)14-19-24-18(25-27-19)13-16-8-5-9-17(12-16)20(21,22)23/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: RMQACRMFDSMKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(2-phenylethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC Traditional name: methyl(2-phenylethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• Synonyms: N-methyl-2-phenyl-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.360114
• LogD (pH = 7.4): 4.866118
• Log P: 5.088585
• Molar Refractivity: 99.2314 cm^3
• Polarizability: 36.198975 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.14
• LOG S: -4.73
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7