1-[(6-chloropyridin-3-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 778502
• 分子式: C18H13ClN2O4
• 平均质量: 356.75982
• 单一同位素质量: 356.05638459
• SMILES: c1(c(=O)c(cn(c1)Cc1cnc(Cl)cc1)Oc1ccccc1)C(=O)O
• Canonical SMILES: Clc1ccc(cn1)Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C18H13ClN2O4/c19-16-7-6-12(8-20-16)9-21-10-14(18(23)24)17(22)15(11-21)25-13-4-2-1-3-5-13/h1-8,10-11H,9H2,(H,23,24)
• InChIKey: BYONSZXVELBWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[(6-chloropyridin-3-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[(6-chloropyridin-3-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5948472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2316096
• LogD (pH = 7.4): -0.21279258
• Log P: 3.1320934
• 摩尔折射率: 93.5345 cm^3
• 极化性: 35.07744 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.7
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5