2-[3-(trifluoromethoxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 535127
• Molecular Formular: C14H12F3N3O2
• Molecular Mass: 311.2591896
• Monoisotopic Mass: 311.0881613
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C14H12F3N3O2/c15-14(16,17)22-9-4-1-3-8(7-9)12-19-10-5-2-6-18-13(21)11(10)20-12/h1,3-4,7H,2,5-6H2,(H,18,21)(H,19,20)
• InChIKey: NIEDPGFPHQBNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethoxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[3-(trifluoromethoxy)phenyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[3-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.83297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0182314
• LogD (pH = 7.4): 3.0055857
• Log P: 3.019375
• Molar Refractivity: 78.7299 cm^3
• Polarizability: 26.934078 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -4.59
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2