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

• ChemBase ID: 726731
• Molecular Formular: C24H22F3N3O2
• Molecular Mass: 441.4455896
• Monoisotopic Mass: 441.16641162
• SMILES: C(c1cc(CC(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H22F3N3O2/c1-14-12-28-15(2)23(30-14)17-6-7-21-18(10-17)11-20(32-21)13-29-22(31)9-16-4-3-5-19(8-16)24(25,26)27/h3-8,10,12,20H,9,11,13H2,1-2H3,(H,29,31)
• InChIKey: RHHFRTJBWUJCGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.764231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5097187
• LogD (pH = 7.4): 3.5097518
• Log P: 3.5097525
• Molar Refractivity: 113.2236 cm^3
• Polarizability: 43.917675 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -7.44
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5