(E)-[(3-fluoro-4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate

• ChemBase编号: 5957
• 分子式: C14H16FNO3
• 平均质量: 265.2801432
• 单一同位素质量: 265.1114216
• SMILES: Oc1c(F)cc(cc1)/C=N/OC(=O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)O/N=C/c1ccc(c(c1)F)O
• InChI: InChI=1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2/b16-9+
• InChIKey: NPVNUGQNVVMJJP-CXUHLZMHSA-N

名称和登记号

名称

• IUPAC标准名: (E)-[(3-fluoro-4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
• IUPAC传统名: (E)-[(3-fluoro-4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
• 别名: 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

登记号

• PubChem SID: 99444805; 160969382
• PubChem CID: 23655000

理论计算性质

JChem

• Acid pKa: 7.966162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.789239
• LogD (pH = 7.4): 3.6873765
• Log P: 3.7907598
• 摩尔折射率: 69.0147 cm^3
• 极化性: 26.133202 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: 3.75
• LOG S: -3.75
• 溶解度: 4.76e-02 g/l

详细说明

DrugBank - DB08334

Drug information: experimental