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

• ChemBase编号: 669578
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n1c(onc1CNC(=O)c1c(OCC(=C)C)cccc1)c1sccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C18H17N3O3S/c1-12(2)11-23-14-7-4-3-6-13(14)17(22)19-10-16-20-18(24-21-16)15-8-5-9-25-15/h3-9H,1,10-11H2,2H3,(H,19,22)
• InChIKey: VJQKAKWMKSBACU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.714737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4635441
• LogD (pH = 7.4): 3.463544
• Log P: 3.4635441
• 摩尔折射率: 106.6719 cm^3
• 极化性: 36.48745 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.76
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7