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

• ChemBase编号: 432262
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C19H19N3O4/c1-13-7-8-15(10-20-13)25-12-16-9-17(22-26-16)19(24)21-11-18(23)14-5-3-2-4-6-14/h2-10,18,23H,11-12H2,1H3,(H,21,24)
• InChIKey: PFVCIVLDFLVQFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.140832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0838845
• LogD (pH = 7.4): 1.2891529
• Log P: 1.2925968
• 摩尔折射率: 95.0661 cm^3
• 极化性: 36.05699 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.51
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7