(E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate

• ChemBase编号: 5956
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c1(O)ccc(cc1)/C=N/OC(=O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)O/N=C/c1ccc(cc1)O
• InChI: InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+
• InChIKey: YWZBYSBZDQWXGQ-XNTDXEJSSA-N

名称和登记号

名称

• IUPAC标准名: (E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
• IUPAC传统名: (E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
• 别名: 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

登记号

• PubChem SID: 99444804; 160969381
• PubChem CID: 16122594

理论计算性质

JChem

• Acid pKa: 8.998281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6476717
• LogD (pH = 7.4): 3.637307
• Log P: 3.6480577
• 摩尔折射率: 68.7983 cm^3
• 极化性: 26.418962 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.83
• LOG S: -3.72
• 溶解度: 4.75e-02 g/l

详细说明

DrugBank - DB08333

Drug information: experimental