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

• ChemBase ID: 402750
• Molecular Formular: C17H20F3N3O
• Molecular Mass: 339.3554096
• Monoisotopic Mass: 339.15584694
• SMILES: n1c(noc1CN(C1CCCCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C1CCCCC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-23(14-5-3-2-4-6-14)11-15-21-16(22-24-15)12-7-9-13(10-8-12)17(18,19)20/h7-10,14H,2-6,11H2,1H3
• InChIKey: JHMAXMLEHXVPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1421976
• LogD (pH = 7.4): 3.9335244
• Log P: 4.822168
• Molar Refractivity: 96.9428 cm^3
• Polarizability: 32.270813 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.35
• LOG S: -4.0
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4