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

• ChemBase编号: 427917
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(nc(c(o1)C)Cn1nccc1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)Cn1cccn1)C
• InChI: InChI=1S/C17H19N3O2/c1-11-9-16(21-4)12(2)8-14(11)17-19-15(13(3)22-17)10-20-7-5-6-18-20/h5-9H,10H2,1-4H3
• InChIKey: YOPYKYQWLXUSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazole
• 别名: 2-(4-methoxy-2,5-dimethylphenyl)-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): 3.242321
• LogD (pH = 7.4): 3.2424438
• Log P: 3.2424455
• 摩尔折射率: 106.5581 cm^3
• 极化性: 32.552998 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.33
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4