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

• ChemBase ID: 577390
• Molecular Formular: C21H19ClF3N5O
• Molecular Mass: 449.8566696
• Monoisotopic Mass: 449.12302259
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C21H19ClF3N5O/c1-30(8-7-18-26-16-6-5-15(22)11-17(16)27-18)12-20-28-19(29-31-20)10-13-3-2-4-14(9-13)21(23,24)25/h2-6,9,11H,7-8,10,12H2,1H3,(H,26,27)
• InChIKey: DWJYIAYOAWRGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.334915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4913113
• LogD (pH = 7.4): 4.9592175
• Log P: 5.062124
• Molar Refractivity: 112.2181 cm^3
• Polarizability: 42.425964 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.13
• LOG S: -6.09
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7