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

• ChemBase编号: 634152
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(noc1CNC(=O)c1c(OCC(=C)C)cccc1)CC(C)C
• Canonical SMILES: CC(Cc1noc(n1)CNC(=O)c1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)9-16-20-17(24-21-16)10-19-18(22)14-7-5-6-8-15(14)23-11-13(3)4/h5-8,12H,3,9-11H2,1-2,4H3,(H,19,22)
• InChIKey: RSRGYSVAHFRWML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.21
• LOG S: -4.34
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 92.8976 cm^3
• 极化性: 34.80663 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.670124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3577137
• LogD (pH = 7.4): 3.3577135
• Log P: 3.3577137