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

• ChemBase编号: 344431
• 分子式: C23H20N4O4
• 平均质量: 416.4293
• 单一同位素质量: 416.14845514
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H20N4O4/c1-16(28)18-6-8-20(9-7-18)30-15-21-13-22(26-31-21)23(29)24-14-17-4-2-5-19(12-17)27-11-3-10-25-27/h2-13H,14-15H2,1H3,(H,24,29)
• InChIKey: TVDFTUIKRDYUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-[3-(1H-pyrazol-1-yl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.152346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6526427
• LogD (pH = 7.4): 2.6526926
• Log P: 2.6527
• 摩尔折射率: 115.4335 cm^3
• 极化性: 43.5158 Å^3
• 极化表面积: 99.25 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: 3.1
• LOG S: -6.03
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 8