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

• ChemBase编号: 345742
• 分子式: C21H17ClFN3O2
• 平均质量: 397.8299832
• 单一同位素质量: 397.0993327
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)Cc1ccc(Cl)cc1)F
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C21H17ClFN3O2/c22-16-3-1-13(2-4-16)5-20(27)26-11-18-7-14-6-17(23)8-19(21(14)28-18)15-9-24-12-25-10-15/h1-4,6,8-10,12,18H,5,7,11H2,(H,26,27)
• InChIKey: PJCALFHYUINQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2418783
• LogD (pH = 7.4): 3.241894
• Log P: 3.2418942
• 摩尔折射率: 104.4382 cm^3
• 极化性: 40.971233 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.88
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5