N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinoxaline-5-carboxamide

• ChemBase编号: 865199
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)c2nccnc2ccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H17N5O2/c1-14-7-8-16(13-25-14)28-21-15(4-3-9-24-21)12-26-20(27)17-5-2-6-18-19(17)23-11-10-22-18/h2-11,13H,12H2,1H3,(H,26,27)
• InChIKey: BBPTULDJQVHOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)quinoxaline-5-carboxamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-5-quinoxalinecarboxamide

理论计算性质

JChem

• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.397083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7516493
• LogD (pH = 7.4): 1.8865877
• Log P: 1.8886379
• 摩尔折射率: 102.8701 cm^3
• 极化性: 40.62503 Å^3

Provided by Chembridge

• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.25