2-(4-methoxyphenoxymethyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 516078
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H20N4O4/c1-28-17-7-9-18(10-8-17)29-14-20-25-19(13-30-20)22(27)23-11-16-12-24-26-21(16)15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: QZIOUTYGYFDDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.074924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9192197
• LogD (pH = 7.4): 2.9193242
• Log P: 2.9193337
• 摩尔折射率: 110.3007 cm^3
• 极化性: 42.96331 Å^3
• 极化表面积: 102.27 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: 2
• Log P: 3.27
• LOG S: -4.71
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7