ethyl 2-[2-(2-methoxy-5-methylphenyl)hydrazin-1-ylidene]propanoate

• ChemBase编号: 86389
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N(=C(\C(=O)OCC)/C)/Nc1cc(ccc1OC)C
• Canonical SMILES: CCOC(=O)/C(=N/Nc1cc(C)ccc1OC)/C
• InChI: InChI=1S/C13H18N2O3/c1-5-18-13(16)10(3)14-15-11-8-9(2)6-7-12(11)17-4/h6-8,15H,5H2,1-4H3
• InChIKey: FCPXRKPPKXOWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(2-methoxy-5-methylphenyl)hydrazin-1-ylidene]propanoate
• IUPAC传统名: ethyl 2-[2-(2-methoxy-5-methylphenyl)hydrazin-1-ylidene]propanoate
• 别名: ethyl 2-[2-(2-methoxy-5-methylphenyl)hydrazono]propanoate

登记号

• MDL号: MFCD03659726
• PubChem SID: 162073505
• PubChem CID: 9582984

理论计算性质

• Acid pKa: 10.567538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2725163
• LogD (pH = 7.4): 3.2722325
• Log P: 3.272524
• 摩尔折射率: 70.7495 cm^3
• 极化性: 26.454254 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true