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

• ChemBase编号: 644075
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: n1(nc(ccc1=O)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1ccc(=O)n(n1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H14N4O3/c1-8-2-3-11(17)16(14-8)6-10-13-12(15-19-10)9-4-5-18-7-9/h2-3,9H,4-7H2,1H3
• InChIKey: MOKHRNHOAVXMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-methyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridazin-3-one
• 别名: 6-methyl-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): 0.30862886
• LogD (pH = 7.4): 0.3086289
• Log P: 0.3086289
• 摩尔折射率: 68.5099 cm^3
• 极化性: 24.824951 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: -1.54
• LOG S: -1.11
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3