N-[1-(dimethylsulfamoyl)azepan-3-yl]thiophene-3-carboxamide

• ChemBase编号: 757684
• 分子式: C13H21N3O3S2
• 平均质量: 331.45414
• 单一同位素质量: 331.10243355
• SMILES: S(=O)(=O)(N1CC(NC(=O)c2cscc2)CCCC1)N(C)C
• Canonical SMILES: O=C(c1cscc1)NC1CCCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H21N3O3S2/c1-15(2)21(18,19)16-7-4-3-5-12(9-16)14-13(17)11-6-8-20-10-11/h6,8,10,12H,3-5,7,9H2,1-2H3,(H,14,17)
• InChIKey: OISDGIHXRCHSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethylsulfamoyl)azepan-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[1-(dimethylsulfamoyl)azepan-3-yl]thiophene-3-carboxamide
• 别名: N-{1-[(dimethylamino)sulfonyl]azepan-3-yl}thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.053403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4700113
• LogD (pH = 7.4): 0.4700127
• Log P: 0.47001272
• 摩尔折射率: 83.4105 cm^3
• 极化性: 32.75434 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.84
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2