N-[2-(dimethylsulfamoyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 427507
• 分子式: C13H20N2O4S2
• 平均质量: 332.4389
• 单一同位素质量: 332.08644913
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H20N2O4S2/c1-15(2)21(17,18)9-7-14-13(16)12-6-5-11(20-12)10-4-3-8-19-10/h5-6,10H,3-4,7-9H2,1-2H3,(H,14,16)
• InChIKey: GUCFREIQVCMNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.871186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3269911
• LogD (pH = 7.4): 0.326991
• Log P: 0.32699114
• 摩尔折射率: 81.5005 cm^3
• 极化性: 31.971128 Å^3
• 极化表面积: 75.71 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: 0.58
• LOG S: -2.12
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5