N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase ID: 318686
• Molecular Formular: C23H19F4N3O2
• Molecular Mass: 445.4094728
• Monoisotopic Mass: 445.14133974
• SMILES: C(c1c(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3F)C2)cccc1)(F)(F)F
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CC(Oc2c(c1)F)CNC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C23H19F4N3O2/c1-12-10-28-13(2)20(30-12)14-7-15-8-16(32-21(15)19(24)9-14)11-29-22(31)17-5-3-4-6-18(17)23(25,26)27/h3-7,9-10,16H,8,11H2,1-2H3,(H,29,31)
• InChIKey: PWWPMOOIQOLLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: 3.672289
• Molar Refractivity: 109.3886 cm^3
• Polarizability: 41.636105 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.138623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6722589
• LogD (pH = 7.4): 3.6722884

供应商提供(Chembridge)

• Log P: 3.6
• LOG S: -7.81
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1