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

• ChemBase编号: 862105
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: n1c(c2nn(c(=O)cc2)C)onc1C1COCC1
• Canonical SMILES: Cn1nc(ccc1=O)c1onc(n1)C1COCC1
• InChI: InChI=1S/C11H12N4O3/c1-15-9(16)3-2-8(13-15)11-12-10(14-18-11)7-4-5-17-6-7/h2-3,7H,4-6H2,1H3
• InChIKey: YDUTWWSJXTYTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridazin-3-one
• 别名: 2-methyl-6-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]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): 0.48211884
• LogD (pH = 7.4): 0.48211887
• Log P: 0.48211887
• 摩尔折射率: 64.3135 cm^3
• 极化性: 23.003622 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.2
• LOG S: -1.3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 2