N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 468577
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H20N4O4/c1-27-16-5-4-6-17(11-16)28-14-18-12-19(24-29-18)21(26)22-9-8-15-13-25-10-3-2-7-20(25)23-15/h2-7,10-13H,8-9,14H2,1H3,(H,22,26)
• InChIKey: FKSJGTMXDVPIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2279346
• LogD (pH = 7.4): 1.9299003
• Log P: 1.9563509
• 摩尔折射率: 107.1878 cm^3
• 极化性: 40.04981 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.29
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7