3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile

• ChemBase编号: 4530
• 分子式: C17H10FNO2
• 平均质量: 279.2652032
• 单一同位素质量: 279.06955679
• SMILES: c1(c(cc(cc1)c1cc2c(c(c1)C#N)cc(cc2)O)F)O
• Canonical SMILES: N#Cc1cc(cc2c1cc(O)cc2)c1ccc(c(c1)F)O
• InChI: InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
• InChIKey: NSSOSHDCWCMNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile
• IUPAC传统名: 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile
• 别名: 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE

登记号

• PubChem SID: 160967962; 99443346
• PubChem CID: 6102691

理论计算性质

JChem

• Acid pKa: 7.92819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0000086
• LogD (pH = 7.4): 3.8844652
• Log P: 4.0016155
• 摩尔折射率: 77.5442 cm^3
• 极化性: 31.484093 Å^3
• 极化表面积: 64.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.24
• LOG S: -4.71
• 溶解度: 5.47e-03 g/l

详细说明

DrugBank - DB06875

Drug information: experimental