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

• ChemBase编号: 361972
• 分子式: C15H15N3O5
• 平均质量: 317.2967
• 单一同位素质量: 317.1011706
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC1C(=O)OCC1
• Canonical SMILES: O=C1OCCC1NC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C15H15N3O5/c1-9-2-3-10(7-16-9)22-8-11-6-13(18-23-11)14(19)17-12-4-5-21-15(12)20/h2-3,6-7,12H,4-5,8H2,1H3,(H,17,19)
• InChIKey: USDPDOMQBKWANA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.242928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28598526
• LogD (pH = 7.4): -0.0807154
• Log P: -0.07727294
• 摩尔折射率: 77.9864 cm^3
• 极化性: 29.695333 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.92
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 5