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

• ChemBase编号: 641029
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n(cnn1)C)C(NC(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C16H20N4O2/c1-11(2)9-22-14-7-5-6-13(8-14)16(21)18-12(3)15-19-17-10-20(15)4/h5-8,10,12H,1,9H2,2-4H3,(H,18,21)
• InChIKey: RIQPVVUXPLJVRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3755419
• LogD (pH = 7.4): 1.3756586
• Log P: 1.3756602
• 摩尔折射率: 86.4422 cm^3
• 极化性: 31.939611 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.14
• LOG S: -2.36
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6