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

• ChemBase编号: 611584
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(ncnc1)C(CNC(=O)c1ccc(OCC(=C)C)cc1)C
• Canonical SMILES: CC(n1ncnc1)CNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C16H20N4O2/c1-12(2)9-22-15-6-4-14(5-7-15)16(21)18-8-13(3)20-11-17-10-19-20/h4-7,10-11,13H,1,8-9H2,2-3H3,(H,18,21)
• InChIKey: GKARJRVYBWMWTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.035693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8239139
• LogD (pH = 7.4): 1.8241355
• Log P: 1.8241383
• 摩尔折射率: 96.5263 cm^3
• 极化性: 32.011047 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.44
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7