N-[(3-methylpyridin-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 337872
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1ccncc1C
• InChI: InChI=1S/C21H18N4O3/c1-14-10-22-9-7-16(14)11-24-21(26)17-12-28-19(25-17)13-27-18-6-2-4-15-5-3-8-23-20(15)18/h2-10,12H,11,13H2,1H3,(H,24,26)
• InChIKey: SJPGXTIZKDOJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-methylpyridin-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3-methyl-4-pyridinyl)methyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.167071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9164876
• LogD (pH = 7.4): 2.1877701
• Log P: 2.1931489
• 摩尔折射率: 102.1915 cm^3
• 极化性: 40.17128 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.64
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6