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

• ChemBase编号: 572944
• 分子式: C24H23FN2O4
• 平均质量: 422.4488232
• 单一同位素质量: 422.16418545
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cccnc1
• InChI: InChI=1S/C24H23FN2O4/c1-29-21-6-5-15(8-22(21)30-2)9-23(28)27-14-19-11-18-10-17(12-20(25)24(18)31-19)16-4-3-7-26-13-16/h3-8,10,12-13,19H,9,11,14H2,1-2H3,(H,27,28)
• InChIKey: WQRZMCGSLCXIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.505696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9694533
• LogD (pH = 7.4): 3.0275385
• Log P: 3.028345
• 摩尔折射率: 113.7386 cm^3
• 极化性: 45.016148 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.46
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5