6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 6308
• 分子式: C18H11BrN2O2
• 平均质量: 367.19614
• 单一同位素质量: 366.0003896
• SMILES: c1cc(c(cc1Br)c1[nH]c(=O)c(c(c1)c1ccccc1)C#N)O
• Canonical SMILES: N#Cc1c(=O)[nH]c(cc1c1ccccc1)c1cc(Br)ccc1O
• InChI: InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)
• InChIKey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile
• 别名: 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE

登记号

• PubChem SID: 162103416
• PubChem CID: 1235170

理论计算性质

JChem

• Acid pKa: 6.8701954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.091439
• LogD (pH = 7.4): 2.5397482
• Log P: 3.1077108
• 摩尔折射率: 92.7627 cm^3
• 极化性: 34.29368 Å^3
• 极化表面积: 73.12 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: 4.01
• LOG S: -4.81
• 溶解度: 5.67e-03 g/l

详细说明

DrugBank - DB08705

Drug information: experimental