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

• ChemBase编号: 745240
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cncc(c1)Cl)Cc1nccnc1
• InChI: InChI=1S/C17H16ClN5O3/c1-11(4-13-8-19-2-3-21-13)22-17(24)16-6-15(26-23-16)10-25-14-5-12(18)7-20-9-14/h2-3,5-9,11H,4,10H2,1H3,(H,22,24)
• InChIKey: QGUIQJCEPUDHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[1-methyl-2-(2-pyrazinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.300497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6943217
• LogD (pH = 7.4): 0.6953036
• Log P: 0.695321
• 摩尔折射率: 93.5991 cm^3
• 极化性: 35.69771 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.92
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 7