2-(2-fluorophenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 354795
• 分子式: C23H21FN2O2
• 平均质量: 376.4234432
• 单一同位素质量: 376.15870614
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1ccccc1F)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C23H21FN2O2/c1-15-6-5-11-25-22(15)19-9-4-8-17-12-18(28-23(17)19)14-26-21(27)13-16-7-2-3-10-20(16)24/h2-11,18H,12-14H2,1H3,(H,26,27)
• InChIKey: PQZVGIMQCLWUER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.224554
• LogD (pH = 7.4): 4.2427225
• Log P: 4.2429595
• 摩尔折射率: 105.4814 cm^3
• 极化性: 41.749584 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: 3.94
• LOG S: -6.2
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5