3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 517460
• Molecular Formular: C19H18F3N3O2
• Molecular Mass: 377.3603296
• Monoisotopic Mass: 377.13511149
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCc1ccccc1C(F)(F)F)cccc2
• InChI: InChI=1S/C19H18F3N3O2/c20-19(21,22)14-6-2-1-5-13(14)11-23-18(27)9-10-25-16-8-4-3-7-15(16)24-17(25)12-26/h1-8,26H,9-12H2,(H,23,27)
• InChIKey: YESZPPXPUNYFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[2-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.0973 cm^3
• Polarizability: 36.264156 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.6626425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.473051
• LogD (pH = 7.4): 2.522378
• Log P: 2.523048

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -4.17