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

• ChemBase编号: 349310
• 分子式: C21H16F2N2O2
• 平均质量: 366.3607464
• 单一同位素质量: 366.1179842
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)c1ccc(cc1)F)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H16F2N2O2/c22-15-6-4-13(5-7-15)21(26)25-12-17-10-14-9-16(23)11-18(20(14)27-17)19-3-1-2-8-24-19/h1-9,11,17H,10,12H2,(H,25,26)
• InChIKey: QWQNKVNVXRPBAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.73111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8876486
• LogD (pH = 7.4): 3.8920186
• Log P: 3.8920746
• 摩尔折射率: 96.6052 cm^3
• 极化性: 37.592457 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.08
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4