methyl[(3-methylquinoxalin-2-yl)methyl]{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 602158
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1CN(Cc1nc2c(nc1C)cccc2)C)c1cnccc1
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N6O/c1-13-17(22-16-8-4-3-7-15(16)21-13)11-25(2)12-18-23-19(24-26-18)14-6-5-9-20-10-14/h3-10H,11-12H2,1-2H3
• InChIKey: KAYVQQZHFUBHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylquinoxalin-2-yl)methyl]{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylquinoxalin-2-yl)methyl]{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-2-quinoxalinyl)-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0237832
• LogD (pH = 7.4): 2.3992398
• Log P: 2.4068167
• 摩尔折射率: 107.8723 cm^3
• 极化性: 38.963078 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.82
• LOG S: -3.13
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5