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

• ChemBase编号: 482813
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c1(c(=O)c(cn(c1)CC(Oc1cnccc1)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: CC(Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)Oc1cccnc1
• InChI: InChI=1S/C20H18N2O5/c1-14(26-16-8-5-9-21-10-16)11-22-12-17(20(24)25)19(23)18(13-22)27-15-6-3-2-4-7-15/h2-10,12-14H,11H2,1H3,(H,24,25)
• InChIKey: RCEXYIAVERPGLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5504687
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9460713
• LogD (pH = 7.4): -0.5838202
• Log P: 1.6486877
• 摩尔折射率: 98.0268 cm^3
• 极化性: 37.48698 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.16
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 7