5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-ethylpiperidin-2-one

• ChemBase编号: 342588
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(C2CN(C(=O)CC2)CC)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CCN1CC(CCC1=O)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C16H17N5O2/c1-2-21-8-11(4-6-14(21)22)16-19-15(20-23-16)10-3-5-12-13(7-10)18-9-17-12/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,17,18)
• InChIKey: RGCGGISNWSEKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-ethylpiperidin-2-one
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-ethylpiperidin-2-one
• 别名: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-ethyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.507516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4377784
• LogD (pH = 7.4): 1.6878088
• Log P: 1.6925632
• 摩尔折射率: 95.3828 cm^3
• 极化性: 33.40433 Å^3
• 极化表面积: 87.91 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: 1.59
• LOG S: -2.82
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3