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

• ChemBase编号: 571862
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)Cn1nc(nc1)CCC
• Canonical SMILES: CCCc1ncn(n1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H22N4O3/c1-5-6-17-19-11-22(21-17)10-14-12(2)25-18(20-14)13-7-8-15(23-3)16(9-13)24-4/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: FMCUEAPHOAXTJK-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-propyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-propyl-1,2,4-triazole
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-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): 2.925136
• LogD (pH = 7.4): 2.925292
• Log P: 2.925294
• 摩尔折射率: 115.9653 cm^3
• 极化性: 36.122074 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: -4.32
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7