6-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 701144
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: n1c(noc1CCc1n[nH]c(=O)cc1)C1COCC1
• Canonical SMILES: O=c1ccc(n[nH]1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H14N4O3/c17-10-3-1-9(14-15-10)2-4-11-13-12(16-19-11)8-5-6-18-7-8/h1,3,8H,2,4-7H2,(H,15,17)
• InChIKey: SOUFHAXGFTXSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyridazin-3-one
• 别名: 6-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.506087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34409472
• LogD (pH = 7.4): 0.34378803
• Log P: 0.34409878
• 摩尔折射率: 68.4219 cm^3
• 极化性: 24.753117 Å^3
• 极化表面积: 89.61 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: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -1.45
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 4