2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 376065
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Cc1coc2c1cc(Cl)c(c2)C)NCc1ncc(nc1)C
• InChI: InChI=1S/C17H16ClN3O2/c1-10-3-16-14(5-15(10)18)12(9-23-16)4-17(22)21-8-13-7-19-11(2)6-20-13/h3,5-7,9H,4,8H2,1-2H3,(H,21,22)
• InChIKey: CMKGSNONFKUATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.918057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8062721
• LogD (pH = 7.4): 1.806286
• Log P: 1.8062873
• 摩尔折射率: 87.1397 cm^3
• 极化性: 34.629383 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.17
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4