N-[2-(dimethylsulfamoyl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 472564
• 分子式: C11H16N4O3S2
• 平均质量: 316.39974
• 单一同位素质量: 316.06638239
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Cc1nc2n(c1)ccs2
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)Cc1nc2n(c1)ccs2)C
• InChI: InChI=1S/C11H16N4O3S2/c1-14(2)20(17,18)6-3-12-10(16)7-9-8-15-4-5-19-11(15)13-9/h4-5,8H,3,6-7H2,1-2H3,(H,12,16)
• InChIKey: BUFYJFKXBDDJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.79996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88706946
• LogD (pH = 7.4): -0.873822
• Log P: -0.8736503
• 摩尔折射率: 87.182 cm^3
• 极化性: 29.697443 Å^3
• 极化表面积: 83.78 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: 0.52
• LOG S: -1.95
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5