2-(2,5-dimethoxyphenyl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole

• ChemBase编号: 657712
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1ncc(c1)C)OC
• InChI: InChI=1S/C17H19N3O3/c1-11-8-18-20(9-11)10-15-12(2)23-17(19-15)14-7-13(21-3)5-6-16(14)22-4/h5-9H,10H2,1-4H3
• InChIKey: PFKVRUWDVCTPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5712416
• LogD (pH = 7.4): 2.5713513
• Log P: 2.5713527
• 摩尔折射率: 107.9801 cm^3
• 极化性: 33.320057 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: 2.79
• LOG S: -3.87
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5