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

• ChemBase编号: 345143
• 分子式: C21H15F3N2O2
• 平均质量: 384.3512096
• 单一同位素质量: 384.10856239
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1)F
• InChI: InChI=1S/C21H15F3N2O2/c22-13-1-3-19(24)17(9-13)21(27)26-11-14-10-16-18(23)4-2-15(20(16)28-14)12-5-7-25-8-6-12/h1-9,14H,10-11H2,(H,26,27)
• InChIKey: HQTDCYGYFDEXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2,5-difluoro-N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2,5-difluoro-N-{[4-fluoro-7-(4-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): 3.590856
• LogD (pH = 7.4): 3.6481292
• Log P: 3.648926
• 摩尔折射率: 97.1936 cm^3
• 极化性: 37.302746 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: 3.77
• LOG S: -6.49
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4