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

• ChemBase ID: 398400
• Molecular Formular: C18H23F3N4O
• Molecular Mass: 368.3966296
• Monoisotopic Mass: 368.18239604
• SMILES: n1c(noc1CN1CC(CC1)N(CC)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CC
• InChI: InChI=1S/C18H23F3N4O/c1-3-25(4-2)15-9-10-24(11-15)12-16-22-17(23-26-16)13-5-7-14(8-6-13)18(19,20)21/h5-8,15H,3-4,9-12H2,1-2H3
• InChIKey: FNABMXTWULGNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18374446
• LogD (pH = 7.4): 1.2104627
• Log P: 3.7863424
• Molar Refractivity: 106.0115 cm^3
• Polarizability: 35.623802 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.7
• LOG S: -2.18
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3