2,3-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoxaline-6-carboxamide

• ChemBase编号: 577063
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(noc1CCNC(=O)c1cc2nc(c(nc2cc1)C)C)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H18N6O2/c1-12-13(2)24-17-10-14(5-6-16(17)23-12)20(27)22-9-7-18-25-19(26-28-18)15-4-3-8-21-11-15/h3-6,8,10-11H,7,9H2,1-2H3,(H,22,27)
• InChIKey: PVGNNHFKFFDFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.807708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7146301
• LogD (pH = 7.4): 1.7204187
• Log P: 1.7204932
• 摩尔折射率: 113.1178 cm^3
• 极化性: 40.184555 Å^3
• 极化表面积: 106.69 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: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.82
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 5