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

• ChemBase编号: 463158
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)CCc1cc(c(cc1)OC)OC)F
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1nccnc1
• InChI: InChI=1S/C24H24FN3O4/c1-30-21-5-3-15(9-22(21)31-2)4-6-23(29)28-13-18-11-16-10-17(25)12-19(24(16)32-18)20-14-26-7-8-27-20/h3,5,7-10,12,14,18H,4,6,11,13H2,1-2H3,(H,28,29)
• InChIKey: PGGKPXORRORECB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.539095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.641089
• LogD (pH = 7.4): 2.6410916
• Log P: 2.6410916
• 摩尔折射率: 115.8107 cm^3
• 极化性: 45.98534 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.09
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6