2-{imidazo[1,2-a]pyridin-3-yl}-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 427448
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n12c(cnc1cccc2)CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(Cc1cnc2n1cccc2)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-20(13-17-15-23-19-10-4-5-12-25(17)19)24-14-16-7-6-11-22-21(16)27-18-8-2-1-3-9-18/h1-12,15H,13-14H2,(H,24,26)
• InChIKey: AJBRBWWLDNFXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-3-yl}-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-imidazo[1,2-a]pyridin-3-yl-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.843792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6584054
• LogD (pH = 7.4): 2.3054805
• Log P: 2.3355777
• 摩尔折射率: 102.8504 cm^3
• 极化性: 39.038425 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.23
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6