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

• ChemBase编号: 519956
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1cnc(n1)C1CCC1
• InChI: InChI=1S/C20H24N4O3/c1-12-17(25-3)9-8-15(18(12)26-4)20-22-16(13(2)27-20)10-24-11-21-19(23-24)14-6-5-7-14/h8-9,11,14H,5-7,10H2,1-4H3
• InChIKey: JKFLEWVDKJCIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclobutyl-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclobutyl-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]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): 3.491199
• LogD (pH = 7.4): 3.4913263
• Log P: 3.491328
• 摩尔折射率: 123.7788 cm^3
• 极化性: 39.00245 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6