N-[2-(dimethylsulfamoyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 726034
• 分子式: C11H19N3O3S2
• 平均质量: 305.41686
• 单一同位素质量: 305.08678348
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H19N3O3S2/c1-4-5-10-13-9(8-18-10)11(15)12-6-7-19(16,17)14(2)3/h8H,4-7H2,1-3H3,(H,12,15)
• InChIKey: TXVVRSLEMQCAAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25313917
• LogD (pH = 7.4): 0.25314137
• Log P: 0.2531414
• 摩尔折射率: 74.5532 cm^3
• 极化性: 29.209814 Å^3
• 极化表面积: 79.37 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: 0.72
• LOG S: -2.04
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6