N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 320253
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1cc(no1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H17N3O4/c1-26-19-10-6-5-9-16(19)17-11-15(27-23-17)13-22-21(25)18-12-20(28-24-18)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,22,25)
• InChIKey: QWEFHWWUSUUECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-{[3-(2-methoxyphenyl)-5-isoxazolyl]methyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.426381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2496083
• LogD (pH = 7.4): 3.249605
• Log P: 3.2496085
• 摩尔折射率: 103.2763 cm^3
• 极化性: 40.99725 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.51
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6