2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase ID: 778279
• Molecular Formular: C15H18F3N3O
• Molecular Mass: 313.3181296
• Monoisotopic Mass: 313.14019687
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCC(F)(F)F)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCC(F)(F)F)C)cccc2
• InChI: InChI=1S/C15H18F3N3O/c1-3-6-13-20-11-7-4-5-8-12(11)21(13)10(2)14(22)19-9-15(16,17)18/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,19,22)
• InChIKey: CMHNWHHINCPIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC Traditional name: 2-(2-propyl-1,3-benzodiazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
• Synonyms: 2-(2-propyl-1H-benzimidazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.897078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.643871
• LogD (pH = 7.4): 3.1547432
• Log P: 3.1699266
• Molar Refractivity: 76.2813 cm^3
• Polarizability: 29.696507 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.42
• LOG S: -4.41
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5