5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 425765
• 分子式: C15H14ClN5O3
• 平均质量: 347.75636
• 单一同位素质量: 347.07851701
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)CNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C15H14ClN5O3/c1-9-2-11(20-19-9)6-18-15(22)14-4-13(24-21-14)8-23-12-3-10(16)5-17-7-12/h2-5,7H,6,8H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JKRWOWAVYCVHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[(5-methyl-1H-pyrazol-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.016855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97966343
• LogD (pH = 7.4): 0.98079956
• Log P: 0.98082346
• 摩尔折射率: 87.6318 cm^3
• 极化性: 32.414062 Å^3
• 极化表面积: 105.93 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: 2
• Log P: 0.95
• LOG S: -2.54
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6