2-(morpholin-3-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 828881
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(nc(on1)CCNC(=O)CC1NCCOC1)c1ncccc1
• Canonical SMILES: O=C(CC1COCCN1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H19N5O3/c21-13(9-11-10-22-8-7-16-11)18-6-4-14-19-15(20-23-14)12-3-1-2-5-17-12/h1-3,5,11,16H,4,6-10H2,(H,18,21)
• InChIKey: RGSSKNMFPMHXDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138604
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.191068
• LogD (pH = 7.4): -0.46227953
• Log P: 0.11026616
• 摩尔折射率: 93.0783 cm^3
• 极化性: 32.3028 Å^3
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.74
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6