N-[2-(dimethylsulfamoyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 721795
• 分子式: C14H18N2O3S2
• 平均质量: 326.43432
• 单一同位素质量: 326.07588445
• SMILES: c1(sc2c(c1C)cccc2)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H18N2O3S2/c1-10-11-6-4-5-7-12(11)20-13(10)14(17)15-8-9-21(18,19)16(2)3/h4-7H,8-9H2,1-3H3,(H,15,17)
• InChIKey: JTCLXTKQYIHJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.095568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4622147
• LogD (pH = 7.4): 1.4622147
• Log P: 1.4622147
• 摩尔折射率: 84.2136 cm^3
• 极化性: 33.7956 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.42
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4