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

• ChemBase编号: 695143
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(onc1c1cc(ccc1)C)C(NC(=O)COc1cnccc1)C
• Canonical SMILES: O=C(NC(c1onc(n1)c1cccc(c1)C)C)COc1cccnc1
• InChI: InChI=1S/C18H18N4O3/c1-12-5-3-6-14(9-12)17-21-18(25-22-17)13(2)20-16(23)11-24-15-7-4-8-19-10-15/h3-10,13H,11H2,1-2H3,(H,20,23)
• InChIKey: SMZNXRCYAMRDTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.877788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5373359
• LogD (pH = 7.4): 2.6025798
• Log P: 2.6035078
• 摩尔折射率: 102.6697 cm^3
• 极化性: 35.435947 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 3.16
• LOG S: -4.37
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6