3-methyl-6-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 387293
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: n1c(noc1c1cc2c(cc1C)OCCO2)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C16H14N4O3/c1-9-7-13-14(22-6-5-21-13)8-11(9)16-17-15(20-23-16)12-4-3-10(2)18-19-12/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: PJQFSTXPENGDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3528686
• LogD (pH = 7.4): 2.3528857
• Log P: 2.352886
• 摩尔折射率: 105.1113 cm^3
• 极化性: 32.077877 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: 3.19
• LOG S: -4.19
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 2