5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 795777
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: S1C(=O)NC(=O)C1=Cc1ccc(cc1)OCCN(c1ncccc1)C
• Canonical SMILES: O=C1NC(=O)C(=Cc2ccc(cc2)OCCN(c2ccccn2)C)S1
• InChI: InChI=1S/C18H17N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,12H,10-11H2,1H3,(H,20,22,23)
• InChIKey: HCDYSWMAMRPMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methylidene]-1,3-thiazolidine-2,4-dione
• 别名: 5-[4-[2-[N-Methyl-N-(2-pyridinyl)aMino]ethoxy]benzylidene]-2,4-thiazolidinedione

登记号

• CAS号: 122320-74-5

理论计算性质

• Acid pKa: 7.9180245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0845933
• LogD (pH = 7.4): 2.8161654
• Log P: 2.8223715
• 摩尔折射率: 99.3584 cm^3
• 极化性: 37.232727 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%