(Z)-N'-hydroxy-2-(4-methoxyphenoxy)ethenimidamide

• ChemBase编号: 124487
• 分子式: C9H12N2O3
• 平均质量: 196.20318
• 单一同位素质量: 196.08479225
• SMILES: C(=N\O)(/COc1ccc(cc1)OC)\N
• Canonical SMILES: COc1ccc(cc1)OC/C(=N/O)/N
• InChI: InChI=1S/C9H12N2O3/c1-13-7-2-4-8(5-3-7)14-6-9(10)11-12/h2-5,12H,6H2,1H3,(H2,10,11)
• InChIKey: MOUWIXXWWAOTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-2-(4-methoxyphenoxy)ethenimidamide
• IUPAC传统名: (Z)-N'-hydroxy-2-(4-methoxyphenoxy)ethenimidamide
• 别名: (Z)-N'-hydroxy-2-(4-methoxyphenoxy)acetimidamide

登记号

• PubChem SID: 162218840
• PubChem CID: 9580966

理论计算性质

• Acid pKa: 8.998544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39452404
• LogD (pH = 7.4): 0.3847679
• Log P: 0.39559042
• 摩尔折射率: 50.835 cm^3
• 极化性: 19.792107 Å^3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true