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

• ChemBase编号: 798442
• 分子式: C12H16N2O2S
• 平均质量: 252.33264
• 单一同位素质量: 252.09324876
• SMILES: O1C(=S)N(C(=O)C1=CC=C1N(CCC1)C)CC
• Canonical SMILES: CCN1C(=S)OC(=CC=C2CCCN2C)C1=O
• InChI: InChI=1S/C12H16N2O2S/c1-3-14-11(15)10(16-12(14)17)7-6-9-5-4-8-13(9)2/h6-7H,3-5,8H2,1-2H3
• InChIKey: YADMFLGOGVPZGG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 41504-26-1

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9765984
• LogD (pH = 7.4): 0.789713
• Log P: 1.5104575
• 摩尔折射率: 74.28 cm^3
• 极化性: 27.384394 Å^3
• 极化表面积: 32.78 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%