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

• ChemBase编号: 221748
• 分子式: C17H17NO5
• 平均质量: 315.32058
• 单一同位素质量: 315.11067265
• SMILES: c1(/C(=N/O)/Cc2ccccc2)c(cc(OCC(=O)OC)cc1)O
• Canonical SMILES: O/N=C(/c1ccc(cc1O)OCC(=O)OC)\Cc1ccccc1
• InChI: InChI=1S/C17H17NO5/c1-22-17(20)11-23-13-7-8-14(16(19)10-13)15(18-21)9-12-5-3-2-4-6-12/h2-8,10,19,21H,9,11H2,1H3/b18-15+
• InChIKey: PADOFWZCJJWGAS-OBGWFSINSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277658
• PubChem CID: 42648888

理论计算性质

• Acid pKa: 7.1664004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5280821
• LogD (pH = 7.4): 2.1061118
• Log P: 2.5373538
• 摩尔折射率: 84.3022 cm^3
• 极化性: 32.59998 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 7
• 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