4-{4-[(1E)-(hydroxyimino)methyl]naphthalen-1-yl}phenol

• ChemBase编号: 4803
• 分子式: C17H13NO2
• 平均质量: 263.29062
• 单一同位素质量: 263.09462866
• SMILES: c1ccc2c(c1)c(ccc2c1ccc(cc1)O)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(c2c1cccc2)c1ccc(cc1)O
• InChI: InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+
• InChIKey: VYQQTWUZKPWPRL-WOJGMQOQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1E)-(hydroxyimino)methyl]naphthalen-1-yl}phenol
• IUPAC传统名: 4-{4-[(1E)-(hydroxyimino)methyl]naphthalen-1-yl}phenol
• 别名: 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME

登记号

• PubChem SID: 99443621; 160968235
• PubChem CID: 11357504

理论计算性质

JChem

• Acid pKa: 8.594156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.026934
• LogD (pH = 7.4): 4.0014696
• Log P: 4.0283647
• 摩尔折射率: 80.031 cm^3
• 极化性: 32.769325 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.11
• LOG S: -4.79
• 溶解度: 4.29e-03 g/l

详细说明

DrugBank - DB07150

Drug information: experimental