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

• ChemBase编号: 358567
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nc(c(o1)C)Cn1nc(cc1C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1nc(cc1C)C)OC
• InChI: InChI=1S/C18H21N3O3/c1-11-8-12(2)21(20-11)10-16-13(3)24-18(19-16)15-9-14(22-4)6-7-17(15)23-5/h6-9H,10H2,1-5H3
• InChIKey: DUFAGVYHRFSMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(2,5-dimethoxyphenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-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): 2.386189
• LogD (pH = 7.4): 2.388829
• Log P: 2.3888628
• 摩尔折射率: 112.6801 cm^3
• 极化性: 35.078335 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: 3.25
• LOG S: -4.36
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5