N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide

• ChemBase ID: 533278
• Molecular Formular: C20H14ClF2N3O2
• Molecular Mass: 401.7938664
• Monoisotopic Mass: 401.07426082
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)c1c(F)cccc1F)Cl
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1cnccn1)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C20H14ClF2N3O2/c21-12-6-11-7-13(9-26-20(27)18-15(22)2-1-3-16(18)23)28-19(11)14(8-12)17-10-24-4-5-25-17/h1-6,8,10,13H,7,9H2,(H,26,27)
• InChIKey: AYARFNAGFMQVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide
• Synonyms: N-{[5-chloro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,6-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2784436
• LogD (pH = 7.4): 3.2784266
• Log P: 3.2784467
• Molar Refractivity: 99.2531 cm^3
• Polarizability: 38.640137 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: 3.19
• LOG S: -6.16
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4