3-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 582890
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c1(nc(on1)CC1c2c(CC1)cccc2)c1nnccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)CC1CCc2c1cccc2
• InChI: InChI=1S/C16H14N4O/c1-2-5-13-11(4-1)7-8-12(13)10-15-18-16(20-21-15)14-6-3-9-17-19-14/h1-6,9,12H,7-8,10H2
• InChIKey: YFPKOUJXCHIJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9383638
• LogD (pH = 7.4): 2.9383655
• Log P: 2.9383655
• 摩尔折射率: 90.9708 cm^3
• 极化性: 29.94543 Å^3
• 极化表面积: 64.7 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: 2.93
• LOG S: -3.73
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3