N-(2,3-dimethyl-5-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide

• ChemBase编号: 279136
• 分子式: C12H17N3O3S2
• 平均质量: 315.41168
• 单一同位素质量: 315.07113342
• SMILES: S(=O)(=O)(c1cc(NC(=O)C2NCSC2)c(c(c1)C)C)N
• Canonical SMILES: O=C(C1CSCN1)Nc1cc(cc(c1C)C)S(=O)(=O)N
• InChI: InChI=1S/C12H17N3O3S2/c1-7-3-9(20(13,17)18)4-10(8(7)2)15-12(16)11-5-19-6-14-11/h3-4,11,14H,5-6H2,1-2H3,(H,15,16)(H2,13,17,18)
• InChIKey: HMSULSGDDYWSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethyl-5-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide
• IUPAC传统名: N-(2,3-dimethyl-5-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide
• 别名: N-(2,3-dimethyl-5-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide

登记号

• MDL号: MFCD12746863
• PubChem SID: 164335046
• PubChem CID: 43703346

理论计算性质

• Acid pKa: 10.360787
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48699355
• LogD (pH = 7.4): 0.73251796
• Log P: 0.8304379
• 摩尔折射率: 81.3417 cm^3
• 极化性: 31.608799 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.073

产品相关信息

• 纯度: 95%