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

• ChemBase编号: 769381
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)CCC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: CCCc1ncn(n1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C19H24N4O3/c1-6-7-17-20-11-23(22-17)10-15-13(3)26-19(21-15)14-8-9-16(24-4)12(2)18(14)25-5/h8-9,11H,6-7,10H2,1-5H3
• InChIKey: CVLIHYNWYKZSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1,2,4-triazole
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-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): 3.424945
• LogD (pH = 7.4): 3.425099
• Log P: 3.4251008
• 摩尔折射率: 121.0065 cm^3
• 极化性: 37.887787 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.42
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7