5,5-dimethyl-3-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 787608
• 分子式: C12H11N3O4S
• 平均质量: 293.29844
• 单一同位素质量: 293.04702685
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc2n(c(=O)c1)ccs2
• Canonical SMILES: O=C1OC(C(=O)N1Cc1cc(=O)n2c(n1)scc2)(C)C
• InChI: InChI=1S/C12H11N3O4S/c1-12(2)9(17)15(11(18)19-12)6-7-5-8(16)14-3-4-20-10(14)13-7/h3-5H,6H2,1-2H3
• InChIKey: PZNZZHIAZWXNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-({5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0651
• LogD (pH = 7.4): 1.0651
• Log P: 1.0651
• 摩尔折射率: 72.117 cm^3
• 极化性: 27.306437 Å^3
• 极化表面积: 79.28 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: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.2
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 2