N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 422174
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H18N4O3/c1-12-6-4-9-15(23)22(12)11-5-10-19-17(24)16-18(25)21-14-8-3-2-7-13(14)20-16/h2-4,6-9H,5,10-11H2,1H3,(H,19,24)(H,21,25)
• InChIKey: FUECJDBDEBTKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.999992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.936327
• LogD (pH = 7.4): 0.9362247
• Log P: 0.93632835
• 摩尔折射率: 99.1259 cm^3
• 极化性: 34.831333 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.37
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5