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

• ChemBase编号: 671820
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(c(nnc1)CCNC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCc1nncn1C
• InChI: InChI=1S/C16H20N4O2/c1-12(2)10-22-14-7-5-4-6-13(14)16(21)17-9-8-15-19-18-11-20(15)3/h4-7,11H,1,8-10H2,2-3H3,(H,17,21)
• InChIKey: TXNAONXTFDGAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.129826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0437379
• LogD (pH = 7.4): 1.0439065
• Log P: 1.0439087
• 摩尔折射率: 86.6477 cm^3
• 极化性: 31.942911 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: 0.66
• LOG S: -1.95
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7