2-{3-hydroxy-4-[(1E)-1-(hydroxyimino)-2-phenylethyl]phenoxy}acetamide

• ChemBase编号: 221518
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1(/C(=N/O)/Cc2ccccc2)c(cc(OCC(=O)N)cc1)O
• Canonical SMILES: O/N=C(/c1ccc(cc1O)OCC(=O)N)\Cc1ccccc1
• InChI: InChI=1S/C16H16N2O4/c17-16(20)10-22-12-6-7-13(15(19)9-12)14(18-21)8-11-4-2-1-3-5-11/h1-7,9,19,21H,8,10H2,(H2,17,20)/b18-14+
• InChIKey: XILGOEHQWLFJIJ-NBVRZTHBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-hydroxy-4-[(1E)-1-(hydroxyimino)-2-phenylethyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-hydroxy-4-[(1E)-1-(hydroxyimino)-2-phenylethyl]phenoxy}acetamide

登记号

• PubChem SID: 164277428
• PubChem CID: 42648828

理论计算性质

• Acid pKa: 7.2174263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5762326
• LogD (pH = 7.4): 1.1844987
• Log P: 1.584517
• 摩尔折射率: 81.3553 cm^3
• 极化性: 31.19689 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds