N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide

• ChemBase编号: 373486
• 分子式: C22H18F2N2O2
• 平均质量: 380.3873264
• 单一同位素质量: 380.13363427
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)Cc1ccc(F)cc1)F
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C22H18F2N2O2/c23-16-6-4-14(5-7-16)9-21(27)26-13-18-11-15-10-17(24)12-19(22(15)28-18)20-3-1-2-8-25-20/h1-8,10,12,18H,9,11,13H2,(H,26,27)
• InChIKey: IRROCXGOXCKXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.121783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8678143
• LogD (pH = 7.4): 3.8721838
• Log P: 3.8722398
• 摩尔折射率: 100.6566 cm^3
• 极化性: 39.642906 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.0
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5