2-(4-methoxyphenoxymethyl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 515240
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1nc2n(c1)ccc(c2)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H20N4O4/c1-14-7-8-25-11-15(23-19(25)9-14)10-22-21(26)18-12-29-20(24-18)13-28-17-5-3-16(27-2)4-6-17/h3-9,11-12H,10,13H2,1-2H3,(H,22,26)
• InChIKey: JJYBFKOEQGWXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.053362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4084109
• LogD (pH = 7.4): 1.9482138
• Log P: 1.9632709
• 摩尔折射率: 106.2465 cm^3
• 极化性: 39.968403 Å^3
• 极化表面积: 90.89 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: 2.94
• LOG S: -4.88
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6