2-ethyl-4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 434168
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(C(=O)NC(c2nc([nH]n2)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1n[nH]c(n1)C)C)C
• InChI: InChI=1S/C12H17N5O2/c1-5-9-13-6(2)10(19-9)12(18)14-7(3)11-15-8(4)16-17-11/h7H,5H2,1-4H3,(H,14,18)(H,15,16,17)
• InChIKey: OFBGYJNLPVQJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.027051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5126054
• LogD (pH = 7.4): 0.50317407
• Log P: 0.5130207
• 摩尔折射率: 70.1985 cm^3
• 极化性: 25.584057 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.77
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4