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

• ChemBase编号: 726625
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1c(noc1Cn1c(nc(c1)C)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1nc(cn1Cc1onc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H16N4O3/c1-3-14-17-10(2)7-20(14)8-15-18-16(19-23-15)11-4-5-12-13(6-11)22-9-21-12/h4-7H,3,8-9H2,1-2H3
• InChIKey: XBQAQHDPWLWBDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5537333
• LogD (pH = 7.4): 2.7166662
• Log P: 2.865663
• 摩尔折射率: 93.3023 cm^3
• 极化性: 31.748806 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.6
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 4