2-[1-butyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 720412
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(c2noc(c2)C)nc(nn1CCCC)CC(=O)N
• Canonical SMILES: CCCCn1nc(nc1c1noc(c1)C)CC(=O)N
• InChI: InChI=1S/C12H17N5O2/c1-3-4-5-17-12(9-6-8(2)19-16-9)14-11(15-17)7-10(13)18/h6H,3-5,7H2,1-2H3,(H2,13,18)
• InChIKey: HGJPJJGHLOBIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-butyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-butyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-butyl-5-(5-methylisoxazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.581677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5471208
• LogD (pH = 7.4): 1.5471221
• Log P: 1.5471221
• 摩尔折射率: 92.1211 cm^3
• 极化性: 26.515778 Å^3
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.5
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6