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

• ChemBase编号: 371479
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H16N4O3/c1-12-5-6-14(10-19-12)23-11-15-8-16(21-24-15)17(22)20-9-13-4-2-3-7-18-13/h2-8,10H,9,11H2,1H3,(H,20,22)
• InChIKey: ORGNRIGLVRTJRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.040241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56005013
• LogD (pH = 7.4): 0.7830542
• Log P: 0.7867312
• 摩尔折射率: 86.4245 cm^3
• 极化性: 32.704697 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.42
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6