2-(2-ethoxyphenyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole

• ChemBase编号: 501971
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(nc(c(o1)C)Cn1nccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)Cn1cccn1
• InChI: InChI=1S/C16H17N3O2/c1-3-20-15-8-5-4-7-13(15)16-18-14(12(2)21-16)11-19-10-6-9-17-19/h4-10H,3,11H2,1-2H3
• InChIKey: ZGCURMCCYVDJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxyphenyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 2-(2-ethoxyphenyl)-5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazole
• 别名: 2-(2-ethoxyphenyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.572289
• LogD (pH = 7.4): 2.572409
• Log P: 2.5724106
• 摩尔折射率: 101.2243 cm^3
• 极化性: 30.872225 Å^3
• 极化表面积: 53.08 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: 2.64
• LOG S: -3.52
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5