N-[2-(dimethylsulfamoyl)ethyl]-5-ethylthiophene-3-carboxamide

• ChemBase编号: 740803
• 分子式: C11H18N2O3S2
• 平均质量: 290.40222
• 单一同位素质量: 290.07588445
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H18N2O3S2/c1-4-10-7-9(8-17-10)11(14)12-5-6-18(15,16)13(2)3/h7-8H,4-6H2,1-3H3,(H,12,14)
• InChIKey: TVOZYIYSQSPELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5-ethylthiophene-3-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-ethylthiophene-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5-ethylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.100111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8112004
• LogD (pH = 7.4): 0.8112005
• Log P: 0.8112005
• 摩尔折射率: 72.7343 cm^3
• 极化性: 28.206486 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.63
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5