N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide

• ChemBase ID: 364037
• Molecular Formular: C24H24FN3O2
• Molecular Mass: 405.4646632
• Monoisotopic Mass: 405.18525524
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1c(ccc(c1)C)C)F
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C)C
• InChI: InChI=1S/C24H24FN3O2/c1-13-5-6-14(2)19(9-13)24(29)27-12-17-10-20-21(25)8-7-18(23(20)30-17)22-16(4)26-11-15(3)28-22/h5-9,11,17H,10,12H2,1-4H3,(H,27,29)
• InChIKey: NDLGSRDPQNMQDB-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}-2,5-dimethylbenzamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359623
• 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: 44.090813 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: 4.23
• LOG S: -6.76
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4