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

• ChemBase编号: 856589
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1c(noc1Cc1cc2nc([nH]c2cc1)C)C1COCC1
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H16N4O2/c1-9-16-12-3-2-10(6-13(12)17-9)7-14-18-15(19-21-14)11-4-5-20-8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
• InChIKey: QUTZNWCRPDOXRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.600343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1875179
• LogD (pH = 7.4): 1.8597311
• Log P: 1.8841969
• 摩尔折射率: 77.808 cm^3
• 极化性: 30.118988 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 0.68
• LOG S: -1.85
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3