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

• ChemBase编号: 456265
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(onc1c1nnccc1)C(Oc1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1onc(n1)c1cccnn1)Oc1ccccc1)C
• InChI: InChI=1S/C16H16N4O2/c1-11(2)14(21-12-7-4-3-5-8-12)16-18-15(20-22-16)13-9-6-10-17-19-13/h3-11,14H,1-2H3
• InChIKey: WNACZKKNGPPWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methyl-1-phenoxypropyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(2-methyl-1-phenoxypropyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-[5-(2-methyl-1-phenoxypropyl)-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): 3.2614489
• LogD (pH = 7.4): 3.2614505
• Log P: 3.2614505
• 摩尔折射率: 93.3119 cm^3
• 极化性: 31.587618 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: 3.07
• LOG S: -3.98
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5