1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 343972
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)Cn1nc(nc1)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)Cn1cnc(n1)C
• InChI: InChI=1S/C16H18N4O3/c1-10-13(8-20-9-17-11(2)19-20)18-16(23-10)12-5-6-14(21-3)15(7-12)22-4/h5-7,9H,8H2,1-4H3
• InChIKey: CRKXEQJJZZTOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1,2,4-triazole
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8558939
• LogD (pH = 7.4): 1.8560824
• Log P: 1.8560848
• 摩尔折射率: 106.7374 cm^3
• 极化性: 32.44975 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.21
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5