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

• ChemBase编号: 358255
• 分子式: C21H15F3N2O2
• 平均质量: 384.3512096
• 单一同位素质量: 384.10856239
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)c1c(ccc(c1)F)F)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H15F3N2O2/c22-13-4-5-18(24)16(9-13)21(27)26-11-15-8-12-7-14(23)10-17(20(12)28-15)19-3-1-2-6-25-19/h1-7,9-10,15H,8,11H2,(H,26,27)
• InChIKey: ASKKTTHGWFUSIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.595764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0303507
• LogD (pH = 7.4): 4.034718
• Log P: 4.034776
• 摩尔折射率: 96.8216 cm^3
• 极化性: 37.30935 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: 3.98
• LOG S: -6.26
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4