methyl 4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanoate

• ChemBase编号: 422354
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: c1(nc(on1)CCCC(=O)OC)c1nnccc1
• Canonical SMILES: COC(=O)CCCc1nc(no1)c1cccnn1
• InChI: InChI=1S/C11H12N4O3/c1-17-10(16)6-2-5-9-13-11(15-18-9)8-4-3-7-12-14-8/h3-4,7H,2,5-6H2,1H3
• InChIKey: QWJMYGWUCMDGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
• IUPAC传统名: methyl 4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanoate
• 别名: methyl 4-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]butanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6760632
• LogD (pH = 7.4): 0.6760649
• Log P: 0.6760649
• 摩尔折射率: 74.1237 cm^3
• 极化性: 24.001558 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.63
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 6