1-(2,3-dimethylquinoxalin-6-yl)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 592151
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: n1c(noc1COC)CNC(=O)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H18N6O3/c1-9-10(2)19-13-6-11(4-5-12(13)18-9)20-16(23)17-7-14-21-15(8-24-3)25-22-14/h4-6H,7-8H2,1-3H3,(H2,17,20,23)
• InChIKey: AORMKUNXLNXIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.229218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9722897
• LogD (pH = 7.4): 0.97251505
• Log P: 0.97251856
• 摩尔折射率: 90.7033 cm^3
• 极化性: 34.70882 Å^3
• 极化表面积: 115.06 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: 2
• Log P: 1.6
• LOG S: -3.06
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 5