2-{3-hydroxy-4-[(1Z)-1-(hydroxyimino)-2-(3-methoxyphenoxy)ethyl]phenoxy}acetamide

• ChemBase编号: 221480
• 分子式: C17H18N2O6
• 平均质量: 346.33462
• 单一同位素质量: 346.11648631
• SMILES: c1(c(cc(OCC(=O)N)cc1)O)/C(=N/O)/COc1cc(OC)ccc1
• Canonical SMILES: O/N=C(/c1ccc(cc1O)OCC(=O)N)\COc1cccc(c1)OC
• InChI: InChI=1S/C17H18N2O6/c1-23-11-3-2-4-12(7-11)24-9-15(19-22)14-6-5-13(8-16(14)20)25-10-17(18)21/h2-8,20,22H,9-10H2,1H3,(H2,18,21)/b19-15+
• InChIKey: QMQVFZQGMSOOMO-XDJHFCHBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277390
• PubChem CID: 42648819

理论计算性质

• Acid pKa: 7.67118
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.106466
• LogD (pH = 7.4): 0.92360866
• Log P: 1.1094096
• 摩尔折射率: 89.0587 cm^3
• 极化性: 34.44479 Å^3
• 极化表面积: 123.6 Å^2
• 可自由旋转的化学键: 8
• 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