(2E)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 340554
• Molecular Formular: C21H18FN3O3S
• Molecular Mass: 411.4493232
• Monoisotopic Mass: 411.10529067
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)/C=C/c1sccc1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C21H18FN3O3S/c1-27-20-7-5-18(24-25-20)17-11-14(22)9-13-10-15(28-21(13)17)12-23-19(26)6-4-16-3-2-8-29-16/h2-9,11,15H,10,12H2,1H3,(H,23,26)/b6-4+
• InChIKey: GEGTWACSKCAQQW-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6245258
• LogD (pH = 7.4): 3.6245277
• Log P: 3.6245277
• Molar Refractivity: 109.6644 cm^3
• Polarizability: 41.979668 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -6.53
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5