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

• ChemBase编号: 700217
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1c(onc1C)c1ccc(cc1)OCCNC(=O)C
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C13H15N3O3/c1-9-15-13(19-16-9)11-3-5-12(6-4-11)18-8-7-14-10(2)17/h3-6H,7-8H2,1-2H3,(H,14,17)
• InChIKey: LGEBLKSBFHNBFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2392521
• LogD (pH = 7.4): 1.2392526
• Log P: 1.2392526
• 摩尔折射率: 80.2569 cm^3
• 极化性: 26.751844 Å^3
• 极化表面积: 77.25 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: 0.99
• LOG S: -1.96
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5