ethyl 2-[(2Z)-3-{[(2,5-dimethylphenyl)carbamoyl]methyl}-4-oxo-1,3-thiazolidin-2-ylidene]acetate

• ChemBase编号: 232147
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: N1(/C(=C/C(=O)OCC)/SCC1=O)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: CCOC(=O)/C=C/1\SCC(=O)N1CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C17H20N2O4S/c1-4-23-17(22)8-16-19(15(21)10-24-16)9-14(20)18-13-7-11(2)5-6-12(13)3/h5-8H,4,9-10H2,1-3H3,(H,18,20)/b16-8-
• InChIKey: GRJJYTYYBUHFAJ-PXNMLYILSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2Z)-3-{[(2,5-dimethylphenyl)carbamoyl]methyl}-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• IUPAC传统名: ethyl 2-[(2Z)-3-{[(2,5-dimethylphenyl)carbamoyl]methyl}-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• 别名: {3-[(2,5-Dimethyl-phenylcarbamoyl)-methyl]-4-oxo-thiazolidin-2-ylidene}-acetic acid ethyl ester

登记号

• MDL号: MFCD04606919
• PubChem SID: 164288057
• PubChem CID: 2442168

理论计算性质

• Acid pKa: 12.245659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.59164
• LogD (pH = 7.4): 2.591634
• Log P: 2.5916402
• 摩尔折射率: 104.8741 cm^3
• 极化性: 35.74711 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.851

产品相关信息

• 纯度: 95%