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

• ChemBase编号: 541229
• 分子式: C15H18ClNO4S
• 平均质量: 343.82572
• 单一同位素质量: 343.06450674
• SMILES: S(=O)(=O)(CCNC(=O)Cc1c2c(oc1)cc(c(c2)Cl)C)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C15H18ClNO4S/c1-3-22(19,20)5-4-17-15(18)7-11-9-21-14-6-10(2)13(16)8-12(11)14/h6,8-9H,3-5,7H2,1-2H3,(H,17,18)
• InChIKey: UDMFBWQBDLJLTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4930067
• LogD (pH = 7.4): 1.4930067
• Log P: 1.4930067
• 摩尔折射率: 85.5046 cm^3
• 极化性: 34.796993 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6