N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethylbenzamide

• ChemBase ID: 380930
• Molecular Formular: C24H24FN3O2
• Molecular Mass: 405.4646632
• Monoisotopic Mass: 405.18525524
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1c(c(ccc1)C)C)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1cccc(c1C)C)F)C
• InChI: InChI=1S/C24H24FN3O2/c1-13-6-5-7-18(15(13)3)24(29)27-12-17-10-20-21(25)9-8-19(23(20)30-17)22-16(4)26-11-14(2)28-22/h5-9,11,17H,10,12H2,1-4H3,(H,27,29)
• InChIKey: GMYIUNWOAVLUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethylbenzamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethylbenzamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.821265
• LogD (pH = 7.4): 3.821283
• Log P: 3.8212833
• Molar Refractivity: 113.4973 cm^3
• Polarizability: 44.091045 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -6.92
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4