1-cyclohexyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 233781
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: c1(cn(c(=O)c(c1)C#N)C1CCCCC1)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: N#Cc1cc(cn(c1=O)C1CCCCC1)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C19H17FN2O3/c20-14-6-7-17(23)16(9-14)18(24)13-8-12(10-21)19(25)22(11-13)15-4-2-1-3-5-15/h6-9,11,15,23H,1-5H2
• InChIKey: BVDGRCYHTPIYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 1-cyclohexyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
• 别名: 1-cyclohexyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

登记号

• MDL号: MFCD03982854
• PubChem SID: 164289691
• PubChem CID: 3720432

理论计算性质

• Acid pKa: 7.0071273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5168898
• LogD (pH = 7.4): 2.9973032
• Log P: 3.5300968
• 摩尔折射率: 91.0234 cm^3
• 极化性: 33.74979 Å^3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.381

产品相关信息

• 纯度: 95%