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

• ChemBase编号: 746865
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1c([nH]nc1)SCCNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H18N4O2S/c1-11(2)9-21-13-6-4-3-5-12(13)14(20)16-7-8-22-15-17-10-18-19-15/h3-6,10H,1,7-9H2,2H3,(H,16,20)(H,17,18,19)
• InChIKey: VEUUXWHAWJOUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3314464
• LogD (pH = 7.4): 2.0496907
• Log P: 2.336669
• 摩尔折射率: 89.3269 cm^3
• 极化性: 33.24989 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: 2.81
• LOG S: -3.92
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8