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

• ChemBase编号: 329989
• 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)c1c(cc(cc1)F)Cl)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C22H19ClFN3O3/c1-12-7-13-9-15(11-25-22(28)16-4-3-14(24)10-18(16)23)30-21(13)17(8-12)19-5-6-20(29-2)27-26-19/h3-8,10,15H,9,11H2,1-2H3,(H,25,28)
• InChIKey: ZHEXEKDDWGZRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-fluoro-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-4-fluoro-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2-chloro-4-fluoro-N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.412745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.323853
• LogD (pH = 7.4): 4.3238544
• Log P: 4.323855
• 摩尔折射率: 112.8748 cm^3
• 极化性: 43.250675 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: 3.75
• LOG S: -6.61
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4