2-(cyclopent-2-en-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]acetamide

• ChemBase编号: 590976
• 分子式: C11H20N2O3S
• 平均质量: 260.3531
• 单一同位素质量: 260.11946351
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)CC1C=CCC1
• Canonical SMILES: O=C(CC1C=CCC1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H20N2O3S/c1-13(2)17(15,16)8-7-12-11(14)9-10-5-3-4-6-10/h3,5,10H,4,6-9H2,1-2H3,(H,12,14)
• InChIKey: AGWHOQNSUGRQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]acetamide
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-N-[2-(dimethylsulfamoyl)ethyl]acetamide
• 别名: 2-cyclopent-2-en-1-yl-N-{2-[(dimethylamino)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.475547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4182321
• LogD (pH = 7.4): -0.418232
• Log P: -0.418232
• 摩尔折射率: 67.6706 cm^3
• 极化性: 26.585543 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: 0.51
• LOG S: -1.53
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5