2-(3,4-dimethoxyphenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 320887
• 分子式: C25H26FN3O4
• 平均质量: 451.4900432
• 单一同位素质量: 451.19073455
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C25H26FN3O4/c1-14-12-27-15(2)24(29-14)17-9-18-10-19(33-25(18)20(26)11-17)13-28-23(30)8-16-5-6-21(31-3)22(7-16)32-4/h5-7,9,11-12,19H,8,10,13H2,1-4H3,(H,28,30)
• InChIKey: LRJBGJHVPCOGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.387826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4592333
• LogD (pH = 7.4): 2.4592628
• Log P: 2.4592633
• 摩尔折射率: 120.3927 cm^3
• 极化性: 47.664234 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: 3.22
• LOG S: -5.98
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5