3-ethyl-5-[2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

• ChemBase编号: 798441
• 分子式: C11H14N2O3S
• 平均质量: 254.30546
• 单一同位素质量: 254.07251332
• SMILES: O1C(=S)N(C(=O)C1=CC=C1OCCN1C)CC
• Canonical SMILES: CCN1C(=S)OC(=CC=C2OCCN2C)C1=O
• InChI: InChI=1S/C11H14N2O3S/c1-3-13-10(14)8(16-11(13)17)4-5-9-12(2)6-7-15-9/h4-5H,3,6-7H2,1-2H3
• InChIKey: INQVJWAAYLOMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
• IUPAC传统名: 3-ethyl-5-[2-(3-methyl-1,3-oxazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
• 别名: 3-ethyl-5-(2-(3-methyloxazolidin-2-ylidene)ethylidene)-2-thioxooxazolidin-4-one

登记号

• CAS号: 38632-51-8

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6984297
• LogD (pH = 7.4): 1.5711024
• Log P: 1.6085126
• 摩尔折射率: 79.7292 cm^3
• 极化性: 26.2535 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%; 98%