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

• ChemBase编号: 781195
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(=O)c(cn(c1)CC1N(CCC1)CC)Oc1ccccc1)C(=O)O
• Canonical SMILES: CCN1CCCC1Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-2-21-10-6-7-14(21)11-20-12-16(19(23)24)18(22)17(13-20)25-15-8-4-3-5-9-15/h3-5,8-9,12-14H,2,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: FFOFHEMENFSLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[(1-ethylpyrrolidin-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8087482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.091157846
• LogD (pH = 7.4): -0.1145704
• Log P: -0.08708731
• 摩尔折射率: 95.1916 cm^3
• 极化性: 36.25872 Å^3
• 极化表面积: 70.08 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: 0.93
• LOG S: -2.1
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6