1-(2,3-dihydro-1H-inden-2-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 429330
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(oc(nn1)CC)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O/c1-2-16-18-19-17(22-16)21-9-7-20(8-10-21)15-11-13-5-3-4-6-14(13)12-15/h3-6,15H,2,7-12H2,1H3
• InChIKey: AQCJQRRNXVKIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27224943
• LogD (pH = 7.4): 1.9985117
• Log P: 2.5304894
• 摩尔折射率: 88.3506 cm^3
• 极化性: 32.576363 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 2.01
• LOG S: -2.47
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3