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

• ChemBase编号: 387252
• 分子式: C17H14N6O3
• 平均质量: 350.33146
• 单一同位素质量: 350.11273834
• SMILES: c1(c2n(Cc3nc(on3)c3cc4c(OCO4)cc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14N6O3/c1-10-15(20-8-19-10)16-18-4-5-23(16)7-14-21-17(26-22-14)11-2-3-12-13(6-11)25-9-24-12/h2-6,8H,7,9H2,1H3,(H,19,20)
• InChIKey: FJQXFORGHVQJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-yl)-3-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-yl)-3-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 1-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.179747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2140534
• LogD (pH = 7.4): 1.7362996
• Log P: 1.7498708
• 摩尔折射率: 112.0428 cm^3
• 极化性: 35.226974 Å^3
• 极化表面积: 103.88 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: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.31
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 4