5-(dimethyl-1,3-oxazol-5-yl)-1-ethyl-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 701051
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2c(nc(o2)C)C)nc(nn1CC)CCc1ccccc1
• Canonical SMILES: CCn1nc(nc1c1oc(nc1C)C)CCc1ccccc1
• InChI: InChI=1S/C17H20N4O/c1-4-21-17(16-12(2)18-13(3)22-16)19-15(20-21)11-10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3
• InChIKey: CMGASSPTRXSCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethyl-1,3-oxazol-5-yl)-1-ethyl-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(dimethyl-1,3-oxazol-5-yl)-1-ethyl-3-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-(2,4-dimethyl-1,3-oxazol-5-yl)-1-ethyl-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0971327
• LogD (pH = 7.4): 3.097139
• Log P: 3.097139
• 摩尔折射率: 107.5521 cm^3
• 极化性: 32.769627 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.58
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5