N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 769955
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H20N4O4/c1-13(2)16-9-15(29-25-16)10-23-21(26)17-11-28-19(24-17)12-27-18-7-3-5-14-6-4-8-22-20(14)18/h3-9,11,13H,10,12H2,1-2H3,(H,23,26)
• InChIKey: FTLFOWBKNIDGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.92168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5559115
• LogD (pH = 7.4): 2.5568156
• Log P: 2.5568388
• 摩尔折射率: 104.4196 cm^3
• 极化性: 40.751198 Å^3
• 极化表面积: 103.28 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: 2.73
• LOG S: -5.27
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6