N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 346335
• Molecular Formular: C19H16FN3O3S
• Molecular Mass: 385.4120432
• Monoisotopic Mass: 385.08964061
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)c1cscc1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)c1cscc1
• InChI: InChI=1S/C19H16FN3O3S/c1-25-17-3-2-16(22-23-17)15-8-13(20)6-12-7-14(26-18(12)15)9-21-19(24)11-4-5-27-10-11/h2-6,8,10,14H,7,9H2,1H3,(H,21,24)
• InChIKey: OICMMFMVWMFVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-3-carboxamide
• Synonyms: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9868293
• LogD (pH = 7.4): 2.9868307
• Log P: 2.9868307
• Molar Refractivity: 100.1346 cm^3
• Polarizability: 38.285576 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -5.6
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4