2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]acetamide

• ChemBase编号: 438703
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)NC(C(CC=C)(CC=C)O)C
• InChI: InChI=1S/C15H24N4O2S/c1-5-8-15(21,9-6-2)11(4)16-13(20)10-22-14-17-12(7-3)18-19-14/h5-6,11,21H,1-2,7-10H2,3-4H3,(H,16,20)(H,17,18,19)
• InChIKey: MEODKMXFMBNTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]acetamide
• 别名: N-(2-allyl-2-hydroxy-1-methylpent-4-en-1-yl)-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.246375
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3615527
• LogD (pH = 7.4): 2.306223
• Log P: 2.3623195
• 摩尔折射率: 91.4604 cm^3
• 极化性: 34.543762 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.33
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 10