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

• ChemBase编号: 523320
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)Cc1cc(c(cc1)OC)OC)F
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C23H22FN3O4/c1-29-20-4-3-14(5-21(20)30-2)6-22(28)27-12-18-8-15-7-17(24)9-19(23(15)31-18)16-10-25-13-26-11-16/h3-5,7,9-11,13,18H,6,8,12H2,1-2H3,(H,27,28)
• InChIKey: OMFIFZAXBDFQIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3224912
• LogD (pH = 7.4): 2.322507
• Log P: 2.3225071
• 摩尔折射率: 112.5598 cm^3
• 极化性: 44.148197 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.96
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5