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

• ChemBase ID: 490372
• Molecular Formular: C23H20F3N3O2
• Molecular Mass: 427.4190096
• Monoisotopic Mass: 427.15076156
• SMILES: C(c1cc(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H20F3N3O2/c1-13-11-27-14(2)21(29-13)15-6-7-20-17(8-15)10-19(31-20)12-28-22(30)16-4-3-5-18(9-16)23(24,25)26/h3-9,11,19H,10,12H2,1-2H3,(H,28,30)
• InChIKey: IPDDRVKGOYZSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5295532
• LogD (pH = 7.4): 3.5295866
• Log P: 3.529587
• Molar Refractivity: 109.1722 cm^3
• Polarizability: 41.879364 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.61
• LOG S: -7.72
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4