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

• ChemBase编号: 652430
• 分子式: C21H15F4N3O2
• 平均质量: 417.3563128
• 单一同位素质量: 417.11003962
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)c1ccc(C(F)(F)F)cc1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cncnc1)CNC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H15F4N3O2/c22-16-5-13-6-17(30-19(13)18(7-16)14-8-26-11-27-9-14)10-28-20(29)12-1-3-15(4-2-12)21(23,24)25/h1-5,7-9,11,17H,6,10H2,(H,28,29)
• InChIKey: XHJRNZQJQOPHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.72
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.9

JChem

• 摩尔折射率: 101.5557 cm^3
• 极化性: 38.14371 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
• Acid pKa: 14.716251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5355165
• LogD (pH = 7.4): 3.5355325
• Log P: 3.5355327