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

• ChemBase编号: 353256
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(nc(c(o1)C)Cn1nccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1cccn1)OC
• InChI: InChI=1S/C16H17N3O3/c1-11-14(10-19-8-4-7-17-19)18-16(22-11)13-9-12(20-2)5-6-15(13)21-3/h4-9H,10H2,1-3H3
• InChIKey: DVSYWVXKESHCGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.05781
• LogD (pH = 7.4): 2.0579298
• Log P: 2.0579314
• 摩尔折射率: 102.9389 cm^3
• 极化性: 31.558218 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.37
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5