N-(1,2-diphenylethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 516698
• 分子式: C25H23N3O3
• 平均质量: 413.46842
• 单一同位素质量: 413.17394161
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NC(Cc1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NC(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H23N3O3/c1-18-12-13-21(16-26-18)30-17-22-15-24(28-31-22)25(29)27-23(20-10-6-3-7-11-20)14-19-8-4-2-5-9-19/h2-13,15-16,23H,14,17H2,1H3,(H,27,29)
• InChIKey: XJCRTINUEDLZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-diphenylethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,2-diphenylethyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(1,2-diphenylethyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.276083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7871208
• LogD (pH = 7.4): 3.992391
• Log P: 3.9958332
• 摩尔折射率: 118.1414 cm^3
• 极化性: 44.995525 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.43
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8