3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 364539
• 分子式: C11H14N2O3S
• 平均质量: 254.30546
• 单一同位素质量: 254.07251332
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C11H14N2O3S/c1-4-8-12-7(6-17-8)5-13-9(14)11(2,3)16-10(13)15/h6H,4-5H2,1-3H3
• InChIKey: LJUNJYBGVDJECA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7917426
• LogD (pH = 7.4): 1.7924753
• Log P: 1.7924846
• 摩尔折射率: 61.5666 cm^3
• 极化性: 24.115574 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.38
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3