N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 328931
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n(cnn1)CCOC)CNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C17H22N4O3/c1-13(2)11-24-15-6-4-5-14(9-15)17(22)18-10-16-20-19-12-21(16)7-8-23-3/h4-6,9,12H,1,7-8,10-11H2,2-3H3,(H,18,22)
• InChIKey: OABJMNMNVVIMDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7598061
• LogD (pH = 7.4): 0.759919
• Log P: 0.7599205
• 摩尔折射率: 92.9918 cm^3
• 极化性: 34.488888 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.14
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9