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

• ChemBase编号: 404459
• 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)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C16H21N3O4/c1-11(2)21-7-6-17-16(20)15-8-14(23-19-15)10-22-13-5-4-12(3)18-9-13/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,17,20)
• InChIKey: FATLWOLPPKXULJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71615374
• LogD (pH = 7.4): 0.92142236
• Log P: 0.9248661
• 摩尔折射率: 84.7019 cm^3
• 极化性: 32.095108 Å^3
• 极化表面积: 86.48 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: 1.74
• LOG S: -4.19
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7