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

• ChemBase编号: 340748
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)Cc1ccccc1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C22H20FN3O3/c1-28-21-8-7-19(25-26-21)18-12-16(23)10-15-11-17(29-22(15)18)13-24-20(27)9-14-5-3-2-4-6-14/h2-8,10,12,17H,9,11,13H2,1H3,(H,24,27)
• InChIKey: JLIYXKUMQXOGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.445185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1865528
• LogD (pH = 7.4): 3.1865542
• Log P: 3.1865542
• 摩尔折射率: 107.0802 cm^3
• 极化性: 41.62908 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.62
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5