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

• ChemBase编号: 643307
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nonc1C)OCCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H17N5O3/c1-9-10(2)19-14-8-12(4-5-13(14)18-9)15(22)17-6-7-23-16-11(3)20-24-21-16/h4-5,8H,6-7H2,1-3H3,(H,17,22)
• InChIKey: HAFMSAMHMUYWNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.78217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5947807
• LogD (pH = 7.4): 0.5948567
• Log P: 0.59485763
• 摩尔折射率: 86.4363 cm^3
• 极化性: 33.281372 Å^3
• 极化表面积: 103.03 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: 1.29
• LOG S: -2.69
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5