3-methyl-6-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 476180
• 分子式: C13H10N4O3S
• 平均质量: 302.3085
• 单一同位素质量: 302.0473612
• SMILES: c1(c2nc(no2)c2nnc(cc2)C)c2c(cs1)OCCO2
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1scc2c1OCCO2
• InChI: InChI=1S/C13H10N4O3S/c1-7-2-3-8(16-15-7)12-14-13(20-17-12)11-10-9(6-21-11)18-4-5-19-10/h2-3,6H,4-5H2,1H3
• InChIKey: MXJJNULONHGLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-methyl-6-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4926926
• LogD (pH = 7.4): 1.4927096
• Log P: 1.4927099
• 摩尔折射率: 96.96 cm^3
• 极化性: 29.052256 Å^3
• 极化表面积: 83.16 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: 7
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.02
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 2