N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(naphthalen-2-yl)acetamide

• ChemBase ID: 355375
• Molecular Formular: C27H24FN3O2
• Molecular Mass: 441.4967632
• Monoisotopic Mass: 441.18525524
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)Cc1cc2c(cc1)cccc2)F
• Canonical SMILES: O=C(Cc1ccc2c(c1)cccc2)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C27H24FN3O2/c1-16-14-29-17(2)26(31-16)22-9-10-24(28)23-13-21(33-27(22)23)15-30-25(32)12-18-7-8-19-5-3-4-6-20(19)11-18/h3-11,14,21H,12-13,15H2,1-2H3,(H,30,32)
• InChIKey: NGNOERGQNMNRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(naphthalen-2-yl)acetamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(naphthalen-2-yl)acetamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-naphthyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.865872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7640646
• LogD (pH = 7.4): 3.7640824
• Log P: 3.7640827
• Molar Refractivity: 123.9165 cm^3
• Polarizability: 50.14258 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -7.23
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5