5-(2,6-difluorophenoxymethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 569986
• 分子式: C16H14F2N4O3
• 平均质量: 348.3041664
• 单一同位素质量: 348.10339677
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCn1cccn1
• InChI: InChI=1S/C16H14F2N4O3/c17-12-3-1-4-13(18)15(12)24-10-11-9-14(21-25-11)16(23)19-6-8-22-7-2-5-20-22/h1-5,7,9H,6,8,10H2,(H,19,23)
• InChIKey: JGNRSTUXEKGJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.799613
• LogD (pH = 7.4): 1.7997373
• Log P: 1.7997457
• 摩尔折射率: 95.4816 cm^3
• 极化性: 30.932804 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.160813

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.87
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7