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

• ChemBase编号: 517411
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1c(onc1CC1OCCC1)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)c1onc(n1)CC1CCCO1
• InChI: InChI=1S/C15H16N4O2/c1-9-16-12-5-4-10(7-13(12)17-9)15-18-14(19-21-15)8-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: PLQNYILAUNFKPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.856226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7180133
• LogD (pH = 7.4): 2.272349
• Log P: 2.2884612
• 摩尔折射率: 88.1153 cm^3
• 极化性: 30.887703 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: 1.52
• LOG S: -2.58
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3