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

• ChemBase编号: 347677
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)Cc2c(ccc(c2)OC)OC)cc1
• Canonical SMILES: COc1ccc(cc1CC(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C)OC
• InChI: InChI=1S/C25H27N3O4/c1-15-13-26-16(2)25(28-15)17-5-7-23-18(9-17)11-21(32-23)14-27-24(29)12-19-10-20(30-3)6-8-22(19)31-4/h5-10,13,21H,11-12,14H2,1-4H3,(H,27,29)
• InChIKey: IAGJAAMWHFFHBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.942185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3165276
• LogD (pH = 7.4): 2.316561
• Log P: 2.3165615
• 摩尔折射率: 120.1763 cm^3
• 极化性: 47.999596 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: 3.37
• LOG S: -5.83
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5