2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase编号: 340542
• 分子式: C14H17N3O3S3
• 平均质量: 371.49808
• 单一同位素质量: 371.04320442
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)Cc2nc(sc2)SCC)cc1)N
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O3S3/c1-2-21-14-17-11(9-22-14)7-13(18)16-8-10-3-5-12(6-4-10)23(15,19)20/h3-6,9H,2,7-8H2,1H3,(H,16,18)(H2,15,19,20)
• InChIKey: ZWTIJPVSDASBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.217223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9683472
• LogD (pH = 7.4): 1.9677858
• Log P: 1.9683716
• 摩尔折射率: 92.7214 cm^3
• 极化性: 36.533443 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.68
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 7