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

• ChemBase编号: 756417
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(ncoc1CC)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: CCc1ocnc1C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H20N4O3/c1-2-13-14(19-11-23-13)16(21)18-10-12-4-3-5-17-15(12)20-6-8-22-9-7-20/h3-5,11H,2,6-10H2,1H3,(H,18,21)
• InChIKey: UKGYYHVPPVNCRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.14074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42257747
• LogD (pH = 7.4): 1.0662065
• Log P: 1.0881892
• 摩尔折射率: 86.3165 cm^3
• 极化性: 31.819252 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -3.02
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4