2-{4-[(1E)-(hydroxyimino)methyl]-2-methoxyphenoxy}-N-(2,4,6-trimethylphenyl)acetamide

• ChemBase编号: 250937
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(NC(=O)COc2c(cc(/C=N/O)cc2)OC)c(cc(cc1C)C)C
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)OCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H22N2O4/c1-12-7-13(2)19(14(3)8-12)21-18(22)11-25-16-6-5-15(10-20-23)9-17(16)24-4/h5-10,23H,11H2,1-4H3,(H,21,22)/b20-10+
• InChIKey: YNRQMMJCNDHBTJ-KEBDBYFISA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1E)-(hydroxyimino)methyl]-2-methoxyphenoxy}-N-(2,4,6-trimethylphenyl)acetamide
• IUPAC传统名: 2-{4-[(1E)-(hydroxyimino)methyl]-2-methoxyphenoxy}-N-(2,4,6-trimethylphenyl)acetamide
• 别名: 2-{4-[(hydroxyimino)methyl]-2-methoxyphenoxy}-N-mesitylacetamide

登记号

• MDL号: MFCD03956433
• PubChem SID: 164306847
• PubChem CID: 6903754

理论计算性质

• Acid pKa: 8.035056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8309658
• LogD (pH = 7.4): 3.7422998
• Log P: 3.832435
• 摩尔折射率: 98.8756 cm^3
• 极化性: 36.54444 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.278

产品相关信息

• 纯度: 95%