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

• ChemBase编号: 344510
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: n1c(noc1CCC1=NNC(=O)CC1)C1COCC1
• Canonical SMILES: O=C1CCC(=NN1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H16N4O3/c17-10-3-1-9(14-15-10)2-4-11-13-12(16-19-11)8-5-6-18-7-8/h8H,1-7H2,(H,15,17)
• InChIKey: OHXMLWZJENWEPJ-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}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.884646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4199381
• LogD (pH = 7.4): 0.41993713
• Log P: 0.41995028
• 摩尔折射率: 67.3519 cm^3
• 极化性: 25.004366 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: -2.08
• LOG S: -0.66
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4