N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 396621
• 分子式: C13H19N3O3S2
• 平均质量: 329.43826
• 单一同位素质量: 329.08678348
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(S(=O)(=O)c1c(C)noc1C)C)C
• InChI: InChI=1S/C13H19N3O3S2/c1-7-13(9(3)19-15-7)21(17,18)16(6)8(2)12-10(4)20-11(5)14-12/h8H,1-6H3
• InChIKey: DNJRBNRCLDQXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,3,5-trimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5213805
• LogD (pH = 7.4): 1.5244933
• Log P: 1.5245332
• 摩尔折射率: 82.4822 cm^3
• 极化性: 31.66401 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3