5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 602905
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cncc(c1)Cl)CCn1cccn1
• InChI: InChI=1S/C17H18ClN5O3/c1-12(3-6-23-5-2-4-20-23)21-17(24)16-8-15(26-22-16)11-25-14-7-13(18)9-19-10-14/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,21,24)
• InChIKey: DWMUPECKICMYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[4-(pyrazol-1-yl)butan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.304355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3761177
• LogD (pH = 7.4): 1.3772298
• Log P: 1.3772488
• 摩尔折射率: 106.9809 cm^3
• 极化性: 36.13862 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.78
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8