2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,3-benzodiazole

• ChemBase编号: 328444
• 分子式: C11H10N4O
• 平均质量: 214.2233
• 单一同位素质量: 214.08546096
• SMILES: n1c(onc1C)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: Cc1noc(n1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C11H10N4O/c1-6-12-9-4-3-8(5-10(9)13-6)11-14-7(2)15-16-11/h3-5H,1-2H3,(H,12,13)
• InChIKey: AHIBZBFTSIMLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,3-benzodiazole
• 别名: 2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.857764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3209652
• LogD (pH = 7.4): 1.8753519
• Log P: 1.8914666
• 摩尔折射率: 69.7513 cm^3
• 极化性: 23.55937 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.08
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 1