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

• ChemBase编号: 410968
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(noc1c1ccc(NC(=O)CC2NCCOC2)cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1onc(n1)c1ccccc1)CC1NCCOC1
• InChI: InChI=1S/C20H20N4O3/c25-18(12-17-13-26-11-10-21-17)22-16-8-6-15(7-9-16)20-23-19(24-27-20)14-4-2-1-3-5-14/h1-9,17,21H,10-13H2,(H,22,25)
• InChIKey: HJJNMHBMPBMYBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4458885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6708869
• LogD (pH = 7.4): 2.39958
• Log P: 2.9717383
• 摩尔折射率: 123.6282 cm^3
• 极化性: 39.72712 Å^3
• 极化表面积: 89.28 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: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.85
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 5