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

• ChemBase ID: 866170
• Molecular Formular: C17H20F3N3O2
• Molecular Mass: 355.3548096
• Monoisotopic Mass: 355.15076156
• SMILES: n1c(noc1CN(CC1OCCCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C17H20F3N3O2/c1-23(10-14-4-2-3-9-24-14)11-15-21-16(22-25-15)12-5-7-13(8-6-12)17(18,19)20/h5-8,14H,2-4,9-11H2,1H3
• InChIKey: WYZVVJZHYHGPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(oxan-2-ylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC Traditional name: methyl(oxan-2-ylmethyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• Synonyms: N-methyl-1-(tetrahydro-2H-pyran-2-yl)-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3900354
• LogD (pH = 7.4): 3.7279627
• Log P: 3.8626237
• Molar Refractivity: 98.7843 cm^3
• Polarizability: 33.021187 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.42
• LOG S: -3.26
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5