3-oxo-N-[3-(pyridin-4-yl)propyl]-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 701867
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCCCc1ccncc1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCCCc1ccncc1
• InChI: InChI=1S/C17H16N4O2/c22-16(19-9-3-4-12-7-10-18-11-8-12)15-17(23)21-14-6-2-1-5-13(14)20-15/h1-2,5-8,10-11H,3-4,9H2,(H,19,22)(H,21,23)
• InChIKey: KIYQLUUBFHJVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[3-(pyridin-4-yl)propyl]-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 3-oxo-N-[3-(pyridin-4-yl)propyl]-4H-quinoxaline-2-carboxamide
• 别名: 3-oxo-N-(3-pyridin-4-ylpropyl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.999644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7286118
• LogD (pH = 7.4): 1.8434664
• Log P: 1.8453134
• 摩尔折射率: 89.2801 cm^3
• 极化性: 32.45967 Å^3
• 极化表面积: 83.45 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: 1.28
• LOG S: -1.24
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5