ethyl 2-[2-(2,4-difluorophenyl)hydrazin-1-ylidene]-2-(2-formamido-1,3-thiazol-4-yl)acetate

• ChemBase编号: 95413
• 分子式: C14H12F2N4O3S
• 平均质量: 354.3318864
• 单一同位素质量: 354.0598177
• SMILES: n1c(NC=O)scc1/C(=N/Nc1c(cc(cc1)F)F)/C(=O)OCC
• Canonical SMILES: O=CNc1scc(n1)/C(=N/Nc1ccc(cc1F)F)/C(=O)OCC
• InChI: InChI=1S/C14H12F2N4O3S/c1-2-23-13(22)12(11-6-24-14(18-11)17-7-21)20-19-10-4-3-8(15)5-9(10)16/h3-7,19H,2H2,1H3,(H,17,18,21)
• InChIKey: KUQDKJFEEUSNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(2,4-difluorophenyl)hydrazin-1-ylidene]-2-(2-formamido-1,3-thiazol-4-yl)acetate
• IUPAC传统名: ethyl 2-[2-(2,4-difluorophenyl)hydrazin-1-ylidene]-2-(2-formamido-1,3-thiazol-4-yl)acetate
• 别名: ethyl 2-[2-(2,4-difluorophenyl)hydrazono]-2-(2-formylamino-1,3-thiazol-4-yl)acetate

登记号

• MDL号: MFCD00111271
• PubChem SID: 162082062
• PubChem CID: 6283035

理论计算性质

• Acid pKa: 9.2169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5446136
• LogD (pH = 7.4): 3.5382476
• Log P: 3.544696
• 摩尔折射率: 84.6261 cm^3
• 极化性: 30.412066 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true