5-(4-acetylphenoxymethyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 352067
• 分子式: C21H18N4O4
• 平均质量: 390.39202
• 单一同位素质量: 390.13280508
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H18N4O4/c1-14(26)15-5-7-17(8-6-15)28-13-18-10-19(24-29-18)21(27)22-11-16-12-25-9-3-2-4-20(25)23-16/h2-10,12H,11,13H2,1H3,(H,22,27)
• InChIKey: SGJMHUZYUSLGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.020634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89894533
• LogD (pH = 7.4): 1.4205526
• Log P: 1.434657
• 摩尔折射率: 106.428 cm^3
• 极化性: 39.42985 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.07
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7