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

• ChemBase编号: 321284
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)Cc1c(C)cccc1)F
• Canonical SMILES: O=C(Cc1ccccc1C)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C22H20FN3O2/c1-14-4-2-3-5-15(14)8-21(27)26-12-19-7-16-6-18(23)9-20(22(16)28-19)17-10-24-13-25-11-17/h2-6,9-11,13,19H,7-8,12H2,1H3,(H,26,27)
• InChIKey: HQBQATUSMTYRIM-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}-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methylphenyl)acetamide
• 别名: N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.65867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.151255
• LogD (pH = 7.4): 3.1512709
• Log P: 3.151271
• 摩尔折射率: 104.6746 cm^3
• 极化性: 40.8599 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: 3.11
• LOG S: -5.54
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5