2-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 394475
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: n1c(onc1Cn1c(=O)cc(cn1)N1CCNCC1)c1occc1
• Canonical SMILES: O=c1cc(cnn1Cc1noc(n1)c1ccco1)N1CCNCC1
• InChI: InChI=1S/C15H16N6O3/c22-14-8-11(20-5-3-16-4-6-20)9-17-21(14)10-13-18-15(24-19-13)12-2-1-7-23-12/h1-2,7-9,16H,3-6,10H2
• InChIKey: ZNZWQDDPNIUKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7699282
• LogD (pH = 7.4): -1.2088481
• Log P: 0.32782713
• 摩尔折射率: 97.5391 cm^3
• 极化性: 32.15658 Å^3
• 极化表面积: 100.0 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: 7
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.79
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 4