2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]acetamide

• ChemBase编号: 846499
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Cc1coc2c1c(C)cc(c2)C)C
• InChI: InChI=1S/C18H25NO4S/c1-12(2)11-24(21,22)6-5-19-17(20)9-15-10-23-16-8-13(3)7-14(4)18(15)16/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,20)
• InChIKey: ONXINPNTZNBBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]acetamide
• 别名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(isobutylsulfonyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.318473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2898786
• LogD (pH = 7.4): 2.2898786
• Log P: 2.2898786
• 摩尔折射率: 94.7366 cm^3
• 极化性: 38.34051 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7