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

• ChemBase编号: 584171
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C21H23N3O4/c1-15-8-9-17(13-22-15)27-14-18-12-19(23-28-18)21(26)24(2)11-10-20(25)16-6-4-3-5-7-16/h3-9,12-13,20,25H,10-11,14H2,1-2H3
• InChIKey: YZLSLOTWFVQFJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3675203
• LogD (pH = 7.4): 1.5727956
• Log P: 1.5762326
• 摩尔折射率: 104.8282 cm^3
• 极化性: 39.72738 Å^3
• 极化表面积: 88.69 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: 1.84
• LOG S: -4.51
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8