5-(phenoxymethyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 334483
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H20N4O3/c27-22(21-13-20(29-25-21)16-28-19-9-5-2-6-10-19)23-12-11-17-14-24-26(15-17)18-7-3-1-4-8-18/h1-10,13-15H,11-12,16H2,(H,23,27)
• InChIKey: YGGKVCKCHHBBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(phenoxymethyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.383674
• LogD (pH = 7.4): 3.3837068
• Log P: 3.3837137
• 摩尔折射率: 109.7857 cm^3
• 极化性: 41.614445 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.44
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8