[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase ID: 432998
• Molecular Formular: C21H20F3N5O2
• Molecular Mass: 431.4110096
• Monoisotopic Mass: 431.15690957
• SMILES: n1c(noc1CN(CCc1nc2c([nH]1)ccc(c2)OC)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C21H20F3N5O2/c1-29(10-9-18-25-16-8-7-15(30-2)11-17(16)26-18)12-19-27-20(28-31-19)13-3-5-14(6-4-13)21(22,23)24/h3-8,11H,9-10,12H2,1-2H3,(H,25,26)
• InChIKey: SQIZDIKJDPYMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC Traditional name: [2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• Synonyms: 2-(5-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.764769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9379339
• LogD (pH = 7.4): 4.054099
• Log P: 4.3390737
• Molar Refractivity: 119.9413 cm^3
• Polarizability: 41.938553 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.91
• LOG S: -5.04
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6