5-[(2-propyl-1H-imidazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 652495
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nc(on1)Cn1c(ncc1)CCC)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: CCCc1nccn1Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C18H22N4O4/c1-5-6-14-19-9-10-22(14)11-15-20-18(21-26-15)12-7-8-13(23-2)17(25-4)16(12)24-3/h7-10H,5-6,11H2,1-4H3
• InChIKey: ZSRZIZAWFUWEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-propyl-1H-imidazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2-propylimidazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-[(2-propyl-1H-imidazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7

JChem

• LogD (pH = 5.5): 1.7503244
• LogD (pH = 7.4): 2.636697
• Log P: 2.8098233
• 摩尔折射率: 106.9345 cm^3
• 极化性: 36.92424 Å^3
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0