ethyl 2-[(2Z)-3-[(diethylcarbamoyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

• ChemBase编号: 232210
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)CC(=O)N(CC)CC
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1CC(=O)N(CC)CC
• InChI: InChI=1S/C13H20N2O4S/c1-4-14(5-2)10(16)8-15-11(17)9-20-12(15)7-13(18)19-6-3/h7H,4-6,8-9H2,1-3H3/b12-7-
• InChIKey: VUAGFVHSYZYJHV-GHXNOFRVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2Z)-3-[(diethylcarbamoyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• IUPAC传统名: ethyl 2-[(2Z)-3-[(diethylcarbamoyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• 别名: (3-Diethylcarbamoylmethyl-4-oxo-thiazolidin-2-ylidene)-acetic acid ethyl ester

登记号

• MDL号: MFCD04610222
• PubChem SID: 164288120
• PubChem CID: 2451282

理论计算性质

• Acid pKa: 16.270996
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4845209
• LogD (pH = 7.4): 0.4845209
• Log P: 0.4845209
• 摩尔折射率: 87.6272 cm^3
• 极化性: 30.03863 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.136

产品相关信息

• 纯度: 95%