3-[4-(4-cyanophenyl)phenoxy]-N-hydroxypropanamide

• ChemBase编号: 5658
• 分子式: C16H14N2O3
• 平均质量: 282.29396
• 单一同位素质量: 282.10044232
• SMILES: c1(ccc(cc1)c1ccc(cc1)OCCC(=O)NO)C#N
• Canonical SMILES: ONC(=O)CCOc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)
• InChIKey: XZWFHJUEAVOHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-cyanophenyl)phenoxy]-N-hydroxypropanamide
• IUPAC传统名: 3-[4-(4-cyanophenyl)phenoxy]-N-hydroxypropanamide
• 别名: 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide

登记号

• PubChem SID: 160969085; 99444501
• PubChem CID: 10039403

理论计算性质

JChem

• Acid pKa: 8.883173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.223589
• LogD (pH = 7.4): 2.209788
• Log P: 2.2237678
• 摩尔折射率: 77.7498 cm^3
• 极化性: 31.12717 Å^3
• 极化表面积: 82.35 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: 2.2
• LOG S: -4.37
• 溶解度: 1.20e-02 g/l

详细说明

DrugBank - DB08030

Drug information: experimental