2-[5-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 771799
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(nc(nn1CCO)CC(=O)N)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: OCCn1nc(nc1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CC(=O)N
• InChI: InChI=1S/C20H30N4O3/c1-19(2,3)13-9-12(10-14(17(13)27)20(4,5)6)18-22-16(11-15(21)26)23-24(18)7-8-25/h9-10,25,27H,7-8,11H2,1-6H3,(H2,21,26)
• InChIKey: GTKUZTCOPJNTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.751427
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4839404
• LogD (pH = 7.4): 3.4837768
• Log P: 3.4839697
• 摩尔折射率: 127.6328 cm^3
• 极化性: 40.813663 Å^3
• 极化表面积: 114.26 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: 5
• 质子供体: 3
• Log P: 2.91
• LOG S: -3.83
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 7