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

• ChemBase编号: 396807
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1C)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)Cn1nc(nc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-10-8-17(23-6)11(2)7-15(10)18-20-16(12(3)24-18)9-22-14(5)19-13(4)21-22/h7-8H,9H2,1-6H3
• InChIKey: BAIGHABIYIBHIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2887986
• LogD (pH = 7.4): 3.2896383
• Log P: 3.289649
• 摩尔折射率: 114.7973 cm^3
• 极化性: 35.19911 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.24
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4