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

• ChemBase编号: 427163
• 分子式: C22H18ClFN2O2
• 平均质量: 396.8419232
• 单一同位素质量: 396.10408373
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C22H18ClFN2O2/c23-20-12-17(24)5-4-15(20)11-21(27)26-13-18-10-16-2-1-3-19(22(16)28-18)14-6-8-25-9-7-14/h1-9,12,18H,10-11,13H2,(H,26,27)
• InChIKey: RTUNSVCNFJFUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.895306
• LogD (pH = 7.4): 3.9470208
• Log P: 3.9477322
• 摩尔折射率: 105.617 cm^3
• 极化性: 41.849876 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: 4.24
• LOG S: -6.38
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5