5-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 817747
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(noc(c1)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C15H18N4O3/c1-11-9-13(18-22-11)15(20)17-10-12-3-2-4-16-14(12)19-5-7-21-8-6-19/h2-4,9H,5-8,10H2,1H3,(H,17,20)
• InChIKey: BVYRIYVUJULPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.360907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32270902
• LogD (pH = 7.4): 0.96633387
• Log P: 0.9883208
• 摩尔折射率: 82.5251 cm^3
• 极化性: 29.992771 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -3.31
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4