1-{[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 837848
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(noc1CC1c2c(CC1)cccc2)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H24N4O/c1-21-8-10-22(11-9-21)13-17-19-18(23-20-17)12-15-7-6-14-4-2-3-5-16(14)15/h2-5,15H,6-13H2,1H3
• InChIKey: IZIUREQXXIFOSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6508285
• LogD (pH = 7.4): 2.3481421
• Log P: 2.7950048
• 摩尔折射率: 92.3288 cm^3
• 极化性: 34.80322 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.28
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4