N-[2-(dimethylsulfamoyl)ethyl]-2-(1,3-thiazol-4-yl)acetamide

• ChemBase编号: 778409
• 分子式: C9H15N3O3S2
• 平均质量: 277.3637
• 单一同位素质量: 277.05548336
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Cc1ncsc1
• Canonical SMILES: O=C(Cc1cscn1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C9H15N3O3S2/c1-12(2)17(14,15)4-3-10-9(13)5-8-6-16-7-11-8/h6-7H,3-5H2,1-2H3,(H,10,13)
• InChIKey: GXXBVQHITHCOMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-(1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-(1,3-thiazol-4-yl)acetamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.591403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0350618
• LogD (pH = 7.4): -1.034865
• Log P: -1.0348624
• 摩尔折射率: 64.936 cm^3
• 极化性: 25.832254 Å^3
• 极化表面积: 79.37 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: -1.32
• LOG S: -1.41
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5