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

• ChemBase编号: 433093
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1c(noc1C(OCCC)C)c1nnc(cc1)C
• Canonical SMILES: CCCOC(c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C12H16N4O2/c1-4-7-17-9(3)12-13-11(16-18-12)10-6-5-8(2)14-15-10/h5-6,9H,4,7H2,1-3H3
• InChIKey: LENXMIPCTOTJEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7133353
• LogD (pH = 7.4): 1.7133523
• Log P: 1.7133526
• 摩尔折射率: 78.6717 cm^3
• 极化性: 25.63511 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.67
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5