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

• ChemBase编号: 622679
• 分子式: C23H20FNO4S
• 平均质量: 425.4726032
• 单一同位素质量: 425.10970735
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)c2c(F)cccc2)cc1)C
• Canonical SMILES: O=C(c1ccccc1F)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H20FNO4S/c1-30(27,28)18-11-9-15(10-12-18)19-7-4-5-16-13-17(29-22(16)19)14-25-23(26)20-6-2-3-8-21(20)24/h2-12,17H,13-14H2,1H3,(H,25,26)
• InChIKey: JGQWHBPAJGRBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2-fluoro-N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2-fluoro-N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.23046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.421503
• LogD (pH = 7.4): 3.4215026
• Log P: 3.4215033
• 摩尔折射率: 112.9213 cm^3
• 极化性: 44.80399 Å^3
• 极化表面积: 72.47 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.13
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4