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

• ChemBase ID: 315952
• Molecular Formular: C22H20FN3O2
• Molecular Mass: 377.4115032
• Monoisotopic Mass: 377.15395512
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H20FN3O2/c1-13-11-24-14(2)20(26-13)19-5-3-4-16-10-18(28-21(16)19)12-25-22(27)15-6-8-17(23)9-7-15/h3-9,11,18H,10,12H2,1-2H3,(H,25,27)
• InChIKey: JVWORWGFCCLBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.73111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7944229
• LogD (pH = 7.4): 2.7944403
• Log P: 2.7944405
• Molar Refractivity: 103.4149 cm^3
• Polarizability: 40.562206 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: 3.72
• LOG S: -6.15
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4