1-cyclohexyl-5-(3-ethyl-1,2-oxazol-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 519366
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c2onc(c2)CC)n(nc(n1)CCOC)C1CCCCC1
• Canonical SMILES: COCCc1nn(c(n1)c1onc(c1)CC)C1CCCCC1
• InChI: InChI=1S/C16H24N4O2/c1-3-12-11-14(22-19-12)16-17-15(9-10-21-2)18-20(16)13-7-5-4-6-8-13/h11,13H,3-10H2,1-2H3
• InChIKey: GMRAYKQOLRPFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-(3-ethyl-1,2-oxazol-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-(3-ethyl-1,2-oxazol-5-yl)-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-(3-ethylisoxazol-5-yl)-3-(2-methoxyethyl)-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): 3.082739
• LogD (pH = 7.4): 3.0827434
• Log P: 3.0827434
• 摩尔折射率: 106.5664 cm^3
• 极化性: 32.52095 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 2.56
• LOG S: -3.61
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6