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

• ChemBase ID: 439912
• Molecular Formular: C23H20FN5O2
• Molecular Mass: 417.4356032
• Monoisotopic Mass: 417.16010313
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1cc2nc[nH]c2cc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccc2c(c1)nc[nH]2)F)C
• InChI: InChI=1S/C23H20FN5O2/c1-12-9-25-13(2)21(29-12)16-4-5-18(24)17-8-15(31-22(16)17)10-26-23(30)14-3-6-19-20(7-14)28-11-27-19/h3-7,9,11,15H,8,10H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: GRDNGWPYZPQYOB-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}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.758689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9827591
• LogD (pH = 7.4): 2.0792553
• Log P: 2.0806987
• Molar Refractivity: 112.3254 cm^3
• Polarizability: 44.87979 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.57
• LOG S: -6.22
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4