2-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 848361
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)NC(c1ncn[nH]1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C15H18N4O2/c1-10(2)8-21-13-7-5-4-6-12(13)15(20)18-11(3)14-16-9-17-19-14/h4-7,9,11H,1,8H2,2-3H3,(H,18,20)(H,16,17,19)
• InChIKey: APJPIEVLIOCMKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.223395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8477108
• LogD (pH = 7.4): 1.7893963
• Log P: 1.8485701
• 摩尔折射率: 81.236 cm^3
• 极化性: 30.17442 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.01
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6