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

• ChemBase编号: 405483
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1noc(c1)COc1ccc(nc1)C)(C)C
• InChI: InChI=1S/C16H21N3O4/c1-11-4-5-12(7-17-11)22-8-13-6-14(19-23-13)15(21)18-9-16(2,3)10-20/h4-7,20H,8-10H2,1-3H3,(H,18,21)
• InChIKey: XMTZUAIKDCNXIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.172541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33127916
• LogD (pH = 7.4): 0.536548
• Log P: 0.5399915
• 摩尔折射率: 84.408 cm^3
• 极化性: 32.025627 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: 1.4
• LOG S: -3.63
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7