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

• ChemBase编号: 379386
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n12c(nc(c1)CNC(=O)c1noc(c1)COc1cc(OC)ccc1)cccc2C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C21H20N4O4/c1-14-5-3-8-20-23-15(12-25(14)20)11-22-21(26)19-10-18(29-24-19)13-28-17-7-4-6-16(9-17)27-2/h3-10,12H,11,13H2,1-2H3,(H,22,26)
• InChIKey: JGPXNUUHPYXLDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.02074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3520443
• LogD (pH = 7.4): 1.9032187
• Log P: 1.9188995
• 摩尔折射率: 107.6381 cm^3
• 极化性: 39.973354 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: 2.95
• LOG S: -5.19
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6