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

• ChemBase编号: 362895
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(nc(on1)COc1c(c(ccc1C)C)C)c1nnccc1
• Canonical SMILES: Cc1ccc(c(c1OCc1onc(n1)c1cccnn1)C)C
• InChI: InChI=1S/C16H16N4O2/c1-10-6-7-11(2)15(12(10)3)21-9-14-18-16(20-22-14)13-5-4-8-17-19-13/h4-8H,9H2,1-3H3
• InChIKey: VFJYQUQITWPMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3,6-trimethylphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-(2,3,6-trimethylphenoxymethyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-{5-[(2,3,6-trimethylphenoxy)methyl]-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): 3.362264
• LogD (pH = 7.4): 3.3622658
• Log P: 3.3622658
• 摩尔折射率: 94.946 cm^3
• 极化性: 31.360353 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.12
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4