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

• ChemBase ID: 639324
• Molecular Formular: C22H23F3N4O2
• Molecular Mass: 432.4388296
• Monoisotopic Mass: 432.17731066
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN(Cc1ccccn1)CC1CCCO1)(F)F
• InChI: InChI=1S/C22H23F3N4O2/c23-22(24,25)17-6-3-5-16(11-17)12-20-27-21(31-28-20)15-29(14-19-8-4-10-30-19)13-18-7-1-2-9-26-18/h1-3,5-7,9,11,19H,4,8,10,12-15H2
• InChIKey: YDUCPSMTZJRVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)(pyridin-2-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• Synonyms: (2-pyridinylmethyl)(tetrahydro-2-furanylmethyl)({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.11
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 0
• Log P: 3.18

JChem

• Molar Refractivity: 110.052 cm^3
• Polarizability: 40.932865 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9081542
• LogD (pH = 7.4): 4.05413
• Log P: 4.056347