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

• ChemBase编号: 351268
• 分子式: C22H19ClFN3O3
• 平均质量: 427.8559632
• 单一同位素质量: 427.10989738
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)Cc1cc(Cl)ccc1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H19ClFN3O3/c1-29-21-6-5-19(26-27-21)18-11-16(24)9-14-10-17(30-22(14)18)12-25-20(28)8-13-3-2-4-15(23)7-13/h2-7,9,11,17H,8,10,12H2,1H3,(H,25,28)
• InChIKey: QGLXGKZUQSMHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7905974
• LogD (pH = 7.4): 3.7905989
• Log P: 3.7905989
• 摩尔折射率: 111.885 cm^3
• 极化性: 43.516003 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: 3.85
• LOG S: -6.36
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5