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

• ChemBase编号: 557252
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: n1c(noc1C1OCCCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1CCCCO1
• InChI: InChI=1S/C12H14N4O2/c1-8-5-6-9(15-14-8)11-13-12(18-16-11)10-4-2-3-7-17-10/h5-6,10H,2-4,7H2,1H3
• InChIKey: JYXDSVRIIBMSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(oxan-2-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(tetrahydro-2H-pyran-2-yl)-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): 1.3158708
• LogD (pH = 7.4): 1.3158878
• Log P: 1.315888
• 摩尔折射率: 76.7925 cm^3
• 极化性: 24.917582 Å^3
• 极化表面积: 73.93 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: 0.93
• LOG S: -1.79
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 2