4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 662975
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H18N4O2S/c1-11(2)10-21-13-5-3-12(4-6-13)15(20)16-7-8-22-14-9-17-19-18-14/h3-6,9H,1,7-8,10H2,2H3,(H,16,20)(H,17,18,19)
• InChIKey: GWTICDZERUHAIX-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-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.563878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0437098
• LogD (pH = 7.4): 1.8277985
• Log P: 2.0473537
• 摩尔折射率: 88.2898 cm^3
• 极化性: 33.240738 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.69
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8