ethyl 3-[2-(4-chlorophenyl)hydrazin-1-ylidene]-2,4-dioxo-4-(thiophen-2-yl)butanoate

• ChemBase编号: 86633
• 分子式: C16H13ClN2O4S
• 平均质量: 364.80342
• 单一同位素质量: 364.02845559
• SMILES: N(=C(\C(=O)C(=O)OCC)/C(=O)c1cccs1)/Nc1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)C(=O)/C(=N/Nc1ccc(cc1)Cl)/C(=O)c1cccs1
• InChI: InChI=1S/C16H13ClN2O4S/c1-2-23-16(22)15(21)13(14(20)12-4-3-9-24-12)19-18-11-7-5-10(17)6-8-11/h3-9,18H,2H2,1H3
• InChIKey: KLZCEKPYHYVLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[2-(4-chlorophenyl)hydrazin-1-ylidene]-2,4-dioxo-4-(thiophen-2-yl)butanoate
• IUPAC传统名: ethyl 3-[2-(4-chlorophenyl)hydrazin-1-ylidene]-2,4-dioxo-4-(thiophen-2-yl)butanoate
• 别名: ethyl 3-[2-(4-chlorophenyl)hydrazono]-2,4-dioxo-4-(2-thienyl)butanoate

登记号

• MDL号: MFCD00203392
• PubChem SID: 162073749
• PubChem CID: 44119089

理论计算性质

• Acid pKa: 9.511369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.4367113
• LogD (pH = 7.4): 5.433466
• Log P: 5.436753
• 摩尔折射率: 91.8978 cm^3
• 极化性: 34.374947 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false