2-(2,5-dimethoxyphenyl)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 318041
• Molecular Formular: C23H22FN3O4
• Molecular Mass: 423.4368832
• Monoisotopic Mass: 423.15943442
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)Cc1c(ccc(c1)OC)OC)F
• Canonical SMILES: COc1ccc(cc1CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1)OC
• InChI: InChI=1S/C23H22FN3O4/c1-29-17-3-4-21(30-2)14(8-17)10-22(28)27-12-18-9-15-7-16(24)11-19(23(15)31-18)20-13-25-5-6-26-20/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,27,28)
• InChIKey: YPGIREGJJDSYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387419
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1965203
• LogD (pH = 7.4): 2.196523
• Log P: 2.196523
• Molar Refractivity: 111.2097 cm^3
• Polarizability: 44.14413 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -4.84
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 5