N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 776613
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(noc1CCNC(=O)c1cc2nc(c(nc2cc1)C)C)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H19N5O3/c1-10-11(2)20-14-8-12(4-5-13(14)19-10)17(23)18-7-6-16-21-15(9-24-3)22-25-16/h4-5,8H,6-7,9H2,1-3H3,(H,18,23)
• InChIKey: NJYLQFZBXKESPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dimethyl-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): 0.88127375
• LogD (pH = 7.4): 0.88134986
• Log P: 0.8813509
• 摩尔折射率: 90.9414 cm^3
• 极化性: 35.197502 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.21
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6