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

• ChemBase编号: 330783
• 分子式: C24H23FN2O4
• 平均质量: 422.4488232
• 单一同位素质量: 422.16418545
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)Cc1cc(c(cc1)OC)OC)F
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C24H23FN2O4/c1-29-21-7-6-15(9-22(21)30-2)10-23(28)27-14-18-12-16-11-17(25)13-19(24(16)31-18)20-5-3-4-8-26-20/h3-9,11,13,18H,10,12,14H2,1-2H3,(H,27,28)
• InChIKey: FKPMEPWNHXUGSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.579117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4097698
• LogD (pH = 7.4): 3.4141393
• Log P: 3.4141953
• 摩尔折射率: 113.3666 cm^3
• 极化性: 45.023933 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: 3.48
• LOG S: -5.48
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5