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

• ChemBase编号: 677628
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c(=O)c(cn(c1)CCCNc1cnccc1)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(CCCNc2cccnc2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-19-17(20(25)26)13-23(11-5-10-22-15-6-4-9-21-12-15)14-18(19)27-16-7-2-1-3-8-16/h1-4,6-9,12-14,22H,5,10-11H2,(H,25,26)
• InChIKey: RNHVWVXBWYMQEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.7839878
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5563127
• LogD (pH = 7.4): -0.89873743
• Log P: 0.7135622
• 摩尔折射率: 102.204 cm^3
• 极化性: 37.938404 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.31
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8