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

• ChemBase ID: 398418
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1cocc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccoc1)F)C
• InChI: InChI=1S/C20H18FN3O3/c1-11-8-22-12(2)18(24-11)15-3-4-17(21)16-7-14(27-19(15)16)9-23-20(25)13-5-6-26-10-13/h3-6,8,10,14H,7,9H2,1-2H3,(H,23,25)
• InChIKey: UIEFNBFBVVTKPK-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}furan-3-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.934668
• LogD (pH = 7.4): 1.9346857
• Log P: 1.934686
• Molar Refractivity: 95.9283 cm^3
• Polarizability: 37.46141 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -5.18
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4