(2E)-3-(2,3-difluorophenyl)-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide

• ChemBase编号: 326691
• 分子式: C24H21F2N3O3
• 平均质量: 437.4386464
• 单一同位素质量: 437.15509799
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)/C=C/c1c(c(F)ccc1)F)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C24H21F2N3O3/c1-14-10-16-12-17(13-27-21(30)8-6-15-4-3-5-19(25)23(15)26)32-24(16)18(11-14)20-7-9-22(31-2)29-28-20/h3-11,17H,12-13H2,1-2H3,(H,27,30)/b8-6+
• InChIKey: PQUVRSJJHWSGNM-SOFGYWHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.030056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3677673
• LogD (pH = 7.4): 4.3677697
• Log P: 4.3677697
• 摩尔折射率: 118.0321 cm^3
• 极化性: 44.739357 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: 4.57
• LOG S: -7.44
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5