2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,2-oxazolidin-4-ol

• ChemBase编号: 494017
• 分子式: C11H16N2O3S
• 平均质量: 256.32134
• 单一同位素质量: 256.08816338
• SMILES: c1(C(=O)N2OCC(C2)O)sc(nc1C)C(C)C
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1OCC(C1)O)C
• InChI: InChI=1S/C11H16N2O3S/c1-6(2)10-12-7(3)9(17-10)11(15)13-4-8(14)5-16-13/h6,8,14H,4-5H2,1-3H3
• InChIKey: XSXUHMVVNDJPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,2-oxazolidin-4-ol
• IUPAC传统名: 2-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1,2-oxazolidin-4-ol
• 别名: 2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.925801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9096363
• LogD (pH = 7.4): 0.90966994
• Log P: 0.90967053
• 摩尔折射率: 63.4996 cm^3
• 极化性: 24.39031 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.27
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2