3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase ID: 718052
• Molecular Formular: C13H14F3N3O2
• Molecular Mass: 301.2643696
• Monoisotopic Mass: 301.10381136
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCC(F)(F)F
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCC(F)(F)F)cccc2
• InChI: InChI=1S/C13H14F3N3O2/c14-13(15,16)8-17-12(21)5-6-19-10-4-2-1-3-9(10)18-11(19)7-20/h1-4,20H,5-8H2,(H,17,21)
• InChIKey: CVPJWXXDZZDGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82580805
• LogD (pH = 7.4): 0.8738495
• Log P: 0.8758225
• Molar Refractivity: 68.9611 cm^3
• Polarizability: 26.820992 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -2.71
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6