2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 833604
• Molecular Formular: C13H14F3N3O2
• Molecular Mass: 301.2643696
• Monoisotopic Mass: 301.10381136
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCC(F)(F)F
• Canonical SMILES: O=C(NCC(F)(F)F)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C13H14F3N3O2/c1-8-2-3-9-10(4-8)19-11(18-9)5-21-6-12(20)17-7-13(14,15)16/h2-4H,5-7H2,1H3,(H,17,20)(H,18,19)
• InChIKey: ISIMCVXAKZCTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]-N-(2,2,2-trifluoroethyl)acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 26.815912 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.439386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4607749
• LogD (pH = 7.4): 1.5665718
• Log P: 1.5716816
• Molar Refractivity: 69.1574 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -3.47