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

• ChemBase编号: 635365
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCC1OCCCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C18H23N3O4/c1-13-5-6-15(11-20-13)24-12-16-10-17(21-25-16)18(22)19-8-7-14-4-2-3-9-23-14/h5-6,10-11,14H,2-4,7-9,12H2,1H3,(H,19,22)
• InChIKey: FGIKJOBKYNNLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91286373
• LogD (pH = 7.4): 1.1181327
• Log P: 1.1215761
• 摩尔折射率: 92.2121 cm^3
• 极化性: 35.04212 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 2.15
• LOG S: -4.76
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7