[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase ID: 504441
• Molecular Formular: C21H20F3N5O
• Molecular Mass: 415.4116096
• Monoisotopic Mass: 415.16199495
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N5O/c1-12-8-16-17(9-13(12)2)26-18(25-16)10-29(3)11-19-27-20(28-30-19)14-4-6-15(7-5-14)21(22,23)24/h4-9H,10-11H2,1-3H3,(H,25,26)
• InChIKey: HRWVKZLEZIRGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC Traditional name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• Synonyms: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.960373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.78565
• LogD (pH = 7.4): 5.3300476
• Log P: 5.3439913
• Molar Refractivity: 118.8611 cm^3
• Polarizability: 41.147774 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.46
• LOG S: -5.54
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5