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

• ChemBase编号: 385998
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: n1(nc(c(cc1=O)C)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1cc(=O)n(nc1C)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H16N4O3/c1-8-5-12(18)17(15-9(8)2)6-11-14-13(16-20-11)10-3-4-19-7-10/h5,10H,3-4,6-7H2,1-2H3
• InChIKey: IQPRLLMWLPLCDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6573177
• LogD (pH = 7.4): 0.6573177
• Log P: 0.6573177
• 摩尔折射率: 72.867 cm^3
• 极化性: 26.64797 Å^3
• 极化表面积: 80.82 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: 6
• 质子供体: 0
• Log P: -0.95
• LOG S: -1.71
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3