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

• ChemBase编号: 344113
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)Cc1c(F)cccc1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)Cc1ccccc1F
• InChI: InChI=1S/C23H22FN3O3/c1-14-9-16-11-17(13-25-21(28)12-15-5-3-4-6-19(15)24)30-23(16)18(10-14)20-7-8-22(29-2)27-26-20/h3-10,17H,11-13H2,1-2H3,(H,25,28)
• InChIKey: ICAGTEVYDHNFKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.158161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6999738
• LogD (pH = 7.4): 3.6999755
• Log P: 3.6999757
• 摩尔折射率: 112.1214 cm^3
• 极化性: 43.38897 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: 3.58
• LOG S: -6.08
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5