5-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 424178
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(noc(c1)CC)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: CCc1onc(c1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H19N3O3/c1-3-14-11-15(21-24-14)18(22)19-9-10-23-16-6-4-5-13-8-7-12(2)20-17(13)16/h4-8,11H,3,9-10H2,1-2H3,(H,19,22)
• InChIKey: SSPSRZOSNIUPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.388969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.449214
• LogD (pH = 7.4): 2.4530628
• Log P: 2.453116
• 摩尔折射率: 89.8418 cm^3
• 极化性: 35.091522 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.11
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6