3-ethyl-5-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 755978
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(onc1CC)C)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: CCc1noc(c1C(=O)NCCOc1cccc2c1nc(C)cc2)C
• InChI: InChI=1S/C19H21N3O3/c1-4-15-17(13(3)25-22-15)19(23)20-10-11-24-16-7-5-6-14-9-8-12(2)21-18(14)16/h5-9H,4,10-11H2,1-3H3,(H,20,23)
• InChIKey: MYJPJXUTQNVPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.290479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3727403
• LogD (pH = 7.4): 2.3765993
• Log P: 2.3766494
• 摩尔折射率: 94.9082 cm^3
• 极化性: 36.84923 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: 2.47
• LOG S: -3.78
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6