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

• ChemBase编号: 391475
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(cc(o1)CN(Cc1nc2c(nc1C)cccc2)C)c1ccncc1
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H19N5O/c1-14-20(23-18-6-4-3-5-17(18)22-14)13-25(2)12-16-11-19(24-26-16)15-7-9-21-10-8-15/h3-11H,12-13H2,1-2H3
• InChIKey: APIPBQQABXGWOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1986318
• LogD (pH = 7.4): 2.2218163
• Log P: 2.27774
• 摩尔折射率: 98.6018 cm^3
• 极化性: 40.549152 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.96
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5