N-ethyl-N-(2-methylprop-2-en-1-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 858314
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(nc1)C)CC(=C)C
• InChI: InChI=1S/C17H21N3O3/c1-5-20(10-12(2)3)17(21)16-8-15(23-19-16)11-22-14-7-6-13(4)18-9-14/h6-9H,2,5,10-11H2,1,3-4H3
• InChIKey: GYFPCEOJFASTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-(2-methyl-2-propen-1-yl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5448415
• LogD (pH = 7.4): 1.7501168
• Log P: 1.7535537
• 摩尔折射率: 87.581 cm^3
• 极化性: 32.957268 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.18
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6