5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 541852
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC1CCOCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NC1CCOCC1
• InChI: InChI=1S/C16H19N3O4/c1-11-2-3-13(9-17-11)22-10-14-8-15(19-23-14)16(20)18-12-4-6-21-7-5-12/h2-3,8-9,12H,4-7,10H2,1H3,(H,18,20)
• InChIKey: LVFIQVKNNZYGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-(tetrahydro-2H-pyran-4-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.299816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04906761
• LogD (pH = 7.4): 0.15620293
• Log P: 0.15964471
• 摩尔折射率: 82.9665 cm^3
• 极化性: 31.38211 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -3.52
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5