N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylbenzamide

• ChemBase编号: 354731
• 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)c1ccc(cc1)C)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H20FN3O3/c1-13-3-5-14(6-4-13)22(27)24-12-17-10-15-9-16(23)11-18(21(15)29-17)19-7-8-20(28-2)26-25-19/h3-9,11,17H,10,12H2,1-2H3,(H,24,27)
• InChIKey: QIHQJZDTXRJXHC-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}-4-methylbenzamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylbenzamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.207698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7198086
• LogD (pH = 7.4): 3.7198102
• Log P: 3.7198102
• 摩尔折射率: 108.07 cm^3
• 极化性: 41.338997 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.97
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4