5,5-dimethyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 741301
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C14H17N3O4S/c1-14(2)12(19)17(13(20)21-14)8-10(18)16-6-3-4-9(16)11-15-5-7-22-11/h5,7,9H,3-4,6,8H2,1-2H3
• InChIKey: IPDCTDGWONPUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.987374
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69656026
• LogD (pH = 7.4): 0.69672316
• Log P: 0.69672525
• 摩尔折射率: 77.3347 cm^3
• 极化性: 30.263376 Å^3
• 极化表面积: 79.81 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: 1.19
• LOG S: -2.57
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 3