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

• ChemBase编号: 592061
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(onc1CCNC(=O)CC1NCCOC1)c1ccccc1
• Canonical SMILES: O=C(CC1COCCN1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O3/c21-15(10-13-11-22-9-8-17-13)18-7-6-14-19-16(23-20-14)12-4-2-1-3-5-12/h1-5,13,17H,6-11H2,(H,18,21)
• InChIKey: HVZYZTRZUSOSFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3444139
• LogD (pH = 7.4): 0.38437447
• Log P: 0.95692015
• 摩尔折射率: 95.4814 cm^3
• 极化性: 33.162655 Å^3
• 极化表面积: 89.28 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: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.73
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6