N-[2-(dimethylsulfamoyl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 713937
• 分子式: C12H21N3O3S2
• 平均质量: 319.44344
• 单一同位素质量: 319.10243355
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H21N3O3S2/c1-8(2)12-14-9(3)10(19-12)11(16)13-6-7-20(17,18)15(4)5/h8H,6-7H2,1-5H3,(H,13,16)
• InChIKey: AIZGYETZGDFNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.854918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2294604
• LogD (pH = 7.4): 0.22951743
• Log P: 0.2295183
• 摩尔折射率: 79.2743 cm^3
• 极化性: 30.958546 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: 1.0
• LOG S: -2.38
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5