2-methyl-1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 820366
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(c(nc2c1cccc2)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nc2c(n1Cc1onc(n1)C1COCC1)cccc2
• InChI: InChI=1S/C15H16N4O2/c1-10-16-12-4-2-3-5-13(12)19(10)8-14-17-15(18-21-14)11-6-7-20-9-11/h2-5,11H,6-9H2,1H3
• InChIKey: LVUDNXOIPYAEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzodiazole
• 别名: 2-methyl-1-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3512919
• LogD (pH = 7.4): 1.977119
• Log P: 1.99789
• 摩尔折射率: 77.4817 cm^3
• 极化性: 30.121042 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.51
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3