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

• ChemBase编号: 348737
• 分子式: C23H20F3N3O3
• 平均质量: 443.4184096
• 单一同位素质量: 443.14567618
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H20F3N3O3/c1-13-9-14-11-15(12-27-22(30)16-5-3-4-6-18(16)23(24,25)26)32-21(14)17(10-13)19-7-8-20(31-2)29-28-19/h3-10,15H,11-12H2,1-2H3,(H,27,30)
• InChIKey: UOBSFNUSCGGTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.138623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.454955
• LogD (pH = 7.4): 4.4549565
• Log P: 4.454957
• 摩尔折射率: 113.8273 cm^3
• 极化性: 42.69087 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: 3.48
• LOG S: -6.76
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4