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

• ChemBase ID: 358668
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)C1OCCC1)c1nc(cnc1C)C
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C20H22FN3O3/c1-11-9-22-12(2)18(24-11)16-8-14(21)6-13-7-15(27-19(13)16)10-23-20(25)17-4-3-5-26-17/h6,8-9,15,17H,3-5,7,10H2,1-2H3,(H,23,25)
• InChIKey: MNVHRXCTMGSGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -3.95

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.263277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.383882
• LogD (pH = 7.4): 1.3838975
• Log P: 1.3838983
• Molar Refractivity: 96.4841 cm^3
• Polarizability: 38.54216 Å^3
• Polar Surface Area: 73.34 Å^2