2-[(2-methylprop-2-en-1-yl)oxy]-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 419428
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H20N4O3/c1-13(2)12-26-17-9-5-4-8-16(17)19(25)22-14(3)20-23-18(24-27-20)15-7-6-10-21-11-15/h4-11,14H,1,12H2,2-3H3,(H,22,25)
• InChIKey: ZHCDRKDFMWZGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.777288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1088681
• LogD (pH = 7.4): 3.1145687
• Log P: 3.1146421
• 摩尔折射率: 112.2448 cm^3
• 极化性: 38.736454 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7