4-fluoro-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 397296
• Molecular Formular: C20H16FN3O2
• Molecular Mass: 349.3583432
• Monoisotopic Mass: 349.12265499
• SMILES: c12c(OC(C2)CNC(=O)c2ccc(cc2)F)ccc(c1)c1nccnc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C20H16FN3O2/c21-16-4-1-13(2-5-16)20(25)24-11-17-10-15-9-14(3-6-19(15)26-17)18-12-22-7-8-23-18/h1-9,12,17H,10-11H2,(H,24,25)
• InChIKey: USAQUTJFTDKTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: 4-fluoro-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.73111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5316937
• LogD (pH = 7.4): 2.5317001
• Log P: 2.5317001
• Molar Refractivity: 94.2319 cm^3
• Polarizability: 37.02849 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: 3.02
• LOG S: -5.41
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4