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

• ChemBase编号: 698865
• 分子式: C15H19ClN2O4S
• 平均质量: 358.84036
• 单一同位素质量: 358.07540578
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Cc1c2c(oc1)cc(c(c2)Cl)C
• Canonical SMILES: O=C(Cc1coc2c1cc(Cl)c(c2)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H19ClN2O4S/c1-10-6-14-12(8-13(10)16)11(9-22-14)7-15(19)17-4-5-23(20,21)18(2)3/h6,8-9H,4-5,7H2,1-3H3,(H,17,19)
• InChIKey: YSQPAOIUGGPJNY-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-(dimethylsulfamoyl)ethyl]acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[2-(dimethylsulfamoyl)ethyl]acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[(dimethylamino)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.434792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.197084
• LogD (pH = 7.4): 1.1970838
• Log P: 1.197084
• 摩尔折射率: 88.7867 cm^3
• 极化性: 35.949398 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.49
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5