methyl 6-oxo-1-(pyridin-3-ylmethyl)-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 190114
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: c1(cn(c(=O)cc1)Cc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)Cc1cccnc1
• InChI: InChI=1S/C13H12N2O3/c1-18-13(17)11-4-5-12(16)15(9-11)8-10-3-2-6-14-7-10/h2-7,9H,8H2,1H3
• InChIKey: CSYPQNWUTZDMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-oxo-1-(pyridin-3-ylmethyl)-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxylate

登记号

• PubChem SID: 164246024
• PubChem CID: 905010

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4897409
• LogD (pH = 7.4): 0.5606164
• Log P: 0.56161994
• 摩尔折射率: 66.166 cm^3
• 极化性: 24.940472 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds