4-oxo-5-phenoxy-1-[1-(pyridin-2-yl)propyl]-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 318123
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(c1ncccc1)CC)C(=O)O
• Canonical SMILES: CCC(n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C20H18N2O4/c1-2-17(16-10-6-7-11-21-16)22-12-15(20(24)25)19(23)18(13-22)26-14-8-4-3-5-9-14/h3-13,17H,2H2,1H3,(H,24,25)
• InChIKey: KAAKPCDTQBPCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-5-phenoxy-1-[1-(pyridin-2-yl)propyl]-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 4-oxo-5-phenoxy-1-[1-(pyridin-2-yl)propyl]pyridine-3-carboxylic acid
• 别名: 4-oxo-5-phenoxy-1-(1-pyridin-2-ylpropyl)-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5841818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7562969
• LogD (pH = 7.4): 0.21410903
• Log P: 2.7670417
• 摩尔折射率: 96.1641 cm^3
• 极化性: 36.784954 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.39
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 6