1-cyclopropyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 231495
• 分子式: C17H14N2O3
• 平均质量: 294.30466
• 单一同位素质量: 294.10044232
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(ccc(c1)C)O)C#N)C1CC1
• Canonical SMILES: N#Cc1cc(cn(c1=O)C1CC1)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C17H14N2O3/c1-10-2-5-15(20)14(6-10)16(21)12-7-11(8-18)17(22)19(9-12)13-3-4-13/h2,5-7,9,13,20H,3-4H2,1H3
• InChIKey: VJOYOYDUVDTQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 1-cyclopropyl-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
• 别名: 1-Cyclopropyl-5-(2-hydroxy-5-methyl-benzoyl)-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

登记号

• MDL号: MFCD03973163
• PubChem SID: 164287405
• PubChem CID: 2414368

理论计算性质

• Acid pKa: 7.6345887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.563958
• LogD (pH = 7.4): 2.3694494
• Log P: 2.56711
• 摩尔折射率: 82.0452 cm^3
• 极化性: 30.292805 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): 1.953

产品相关信息

• 纯度: 95%