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

• ChemBase编号: 487612
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H20N4O4/c1-13(2)17-9-15(28-24-17)11-23-21(26)18-10-16(29-25-18)12-27-19-7-3-5-14-6-4-8-22-20(14)19/h3-10,13H,11-12H2,1-2H3,(H,23,26)
• InChIKey: WTWGXRMZSITGGJ-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}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.888054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8253932
• LogD (pH = 7.4): 2.8263032
• Log P: 2.8263276
• 摩尔折射率: 105.7027 cm^3
• 极化性: 40.755444 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: 2.74
• LOG S: -5.69
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6