(E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate

• ChemBase编号: 5958
• 分子式: C13H17NO3
• 平均质量: 235.27898
• 单一同位素质量: 235.12084341
• SMILES: Oc1ccc(cc1)/C=N/OC(=O)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)O/N=C/c1ccc(cc1)O
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
• InChIKey: IRHAIEVALGHVLW-NTEUORMPSA-N

名称和登记号

名称

• IUPAC标准名: (E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate
• IUPAC传统名: (E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate
• 别名: 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME

登记号

• PubChem SID: 160969383; 99444806
• PubChem CID: 44602427

理论计算性质

JChem

• Acid pKa: 8.998321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2663026
• LogD (pH = 7.4): 3.255976
• Log P: 3.2667263
• 摩尔折射率: 65.8477 cm^3
• 极化性: 25.304289 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.12
• LOG S: -3.67
• 溶解度: 5.06e-02 g/l

详细说明

DrugBank - DB08335

Drug information: experimental