2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 408254
• 分子式: C22H20F4N4O2
• 平均质量: 448.4134128
• 单一同位素质量: 448.15223878
• SMILES: C(c1c(CNC(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1C(F)(F)F)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H20F4N4O2/c1-30(13-15-6-8-17(23)9-7-15)19-10-11-21(29-28-19)32-14-20(31)27-12-16-4-2-3-5-18(16)22(24,25)26/h2-11H,12-14H2,1H3,(H,27,31)
• InChIKey: NPTBWWLIBROMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.313376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2787113
• LogD (pH = 7.4): 4.279292
• Log P: 4.2793045
• 摩尔折射率: 113.502 cm^3
• 极化性: 40.782932 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8