1-tert-butyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 613240
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c2c(nc(o2)CC)C)nc(nn1C(C)(C)C)C1COCC1
• Canonical SMILES: CCc1nc(c(o1)c1nc(nn1C(C)(C)C)C1COCC1)C
• InChI: InChI=1S/C16H24N4O2/c1-6-12-17-10(2)13(22-12)15-18-14(11-7-8-21-9-11)19-20(15)16(3,4)5/h11H,6-9H2,1-5H3
• InChIKey: CPTSQKLSBJGUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-tert-butyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.115136
• LogD (pH = 7.4): 2.11514
• Log P: 2.11514
• 摩尔折射率: 105.9088 cm^3
• 极化性: 32.43861 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 1.41
• LOG S: -2.62
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4