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

• ChemBase ID: 826384
• Molecular Formular: C20H17ClF3N5O
• Molecular Mass: 435.8300896
• Monoisotopic Mass: 435.10737253
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H17ClF3N5O/c1-29(10-18-25-15-6-5-14(21)9-16(15)26-18)11-19-27-17(28-30-19)8-12-3-2-4-13(7-12)20(22,23)24/h2-7,9H,8,10-11H2,1H3,(H,25,26)
• InChIKey: YIFHGSDCUKLYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.682082
• LogD (pH = 7.4): 4.8683443
• Log P: 4.8713436
• Molar Refractivity: 107.5187 cm^3
• Polarizability: 40.675297 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.03
• LOG S: -5.45
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6