2,4-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 629311
• 分子式: C12H20N2O3S2
• 平均质量: 304.4288
• 单一同位素质量: 304.09153451
• SMILES: c1(c(nc(s1)C)C)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C12H20N2O3S2/c1-8(2)7-19(16,17)6-5-13-12(15)11-9(3)14-10(4)18-11/h8H,5-7H2,1-4H3,(H,13,15)
• InChIKey: VCEABQAGGUCEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.935013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16932012
• LogD (pH = 7.4): 0.1694129
• Log P: 0.1694142
• 摩尔折射率: 75.7864 cm^3
• 极化性: 29.797434 Å^3
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.05
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 6