2-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 747785
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(N2CC(c3nc4c([nH]3)cccc4)C2)oc(nn1)CC
• Canonical SMILES: CCc1nnc(o1)N1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H15N5O/c1-2-12-17-18-14(20-12)19-7-9(8-19)13-15-10-5-3-4-6-11(10)16-13/h3-6,9H,2,7-8H2,1H3,(H,15,16)
• InChIKey: BIGBMQMZYDJTBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.143272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2380387
• LogD (pH = 7.4): 1.6623405
• Log P: 1.6722827
• 摩尔折射率: 75.5905 cm^3
• 极化性: 28.8032 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.88
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3