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

• ChemBase编号: 320783
• 分子式: C12H14N6O2
• 平均质量: 274.27856
• 单一同位素质量: 274.11782372
• SMILES: c1(c2n(Cc3nc(on3)COC)ccn2)c(nc[nH]1)C
• Canonical SMILES: COCc1onc(n1)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C12H14N6O2/c1-8-11(15-7-14-8)12-13-3-4-18(12)5-9-16-10(6-19-2)20-17-9/h3-4,7H,5-6H2,1-2H3,(H,14,15)
• InChIKey: BMBBLPBMOHXFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-3-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(methoxymethyl)-3-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 1-{[5-(methoxymethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.545955
• LogD (pH = 7.4): -0.023708528
• Log P: -0.0101373065
• 摩尔折射率: 82.0684 cm^3
• 极化性: 26.890354 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.56
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5