1-{3-[bis(2-hydroxyethyl)amino]propyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 621209
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: c1(c(=O)c(cn(c1)CCCN(CCO)CCO)Oc1ccccc1)C(=O)O
• Canonical SMILES: OCCN(CCCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)CCO
• InChI: InChI=1S/C19H24N2O6/c22-11-9-20(10-12-23)7-4-8-21-13-16(19(25)26)18(24)17(14-21)27-15-5-2-1-3-6-15/h1-3,5-6,13-14,22-23H,4,7-12H2,(H,25,26)
• InChIKey: HDSVJNJLVPHEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[bis(2-hydroxyethyl)amino]propyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-{3-[bis(2-hydroxyethyl)amino]propyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-{3-[bis(2-hydroxyethyl)amino]propyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6245239
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.2314098
• LogD (pH = 7.4): -2.2730682
• Log P: -2.2295253
• 摩尔折射率: 100.6818 cm^3
• 极化性: 38.27317 Å^3
• 极化表面积: 110.54 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.67
• LOG S: -0.98
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 11