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

• ChemBase ID: 313264
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1occc1)c1nc(cnc1C)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)c1ccco1
• InChI: InChI=1S/C20H18FN3O3/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/h3-6,8-9,15H,7,10H2,1-2H3,(H,23,25)
• InChIKey: APFLUBJFRGARIU-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}furan-2-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8546709
• LogD (pH = 7.4): 1.8546869
• Log P: 1.8546871
• Molar Refractivity: 95.8058 cm^3
• Polarizability: 37.467598 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: 2.76
• LOG S: -5.57
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4