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

• ChemBase ID: 573121
• Molecular Formular: C22H19F3N4O2
• Molecular Mass: 428.4070696
• Monoisotopic Mass: 428.14601053
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H19F3N4O2/c1-14-18(26-21(30-14)16-8-10-17(11-9-16)22(23,24)25)12-29(2)13-19-27-20(28-31-19)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
• InChIKey: KNAOIFZVDNQMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.748684
• LogD (pH = 7.4): 5.208085
• Log P: 5.2186265
• Molar Refractivity: 130.9797 cm^3
• Polarizability: 41.37222 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.1
• LOG S: -5.26
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 6