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

• ChemBase ID: 859046
• Molecular Formular: C19H18F3N3O2
• Molecular Mass: 377.3603296
• Monoisotopic Mass: 377.13511149
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(F)(F)F)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H18F3N3O2/c1-25(11-14-7-9-15(10-8-14)19(20,21)22)12-18-23-17(24-27-18)13-26-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
• InChIKey: PHKCWTAIFOMJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6529305
• LogD (pH = 7.4): 4.464782
• Log P: 4.4963074
• Molar Refractivity: 95.7166 cm^3
• Polarizability: 35.249878 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.67
• LOG S: -3.63
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 7