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

• ChemBase ID: 374873
• Molecular Formular: C21H18F3N5O2
• Molecular Mass: 429.3951296
• Monoisotopic Mass: 429.1412595
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H18F3N5O2/c1-13-17(26-20(30-13)14-5-7-16(8-6-14)21(22,23)24)11-29(2)12-18-27-19(28-31-18)15-4-3-9-25-10-15/h3-10H,11-12H2,1-2H3
• InChIKey: OPHGTOASYUKEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5107863
• LogD (pH = 7.4): 3.9743028
• Log P: 3.9848595
• Molar Refractivity: 128.8228 cm^3
• Polarizability: 40.529373 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.7
• LOG S: -4.34
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6