3-{5-[1-(3,4-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 688793
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(noc1C(Oc1cc(c(cc1)C)C)C)c1nnccc1
• Canonical SMILES: CC(c1onc(n1)c1cccnn1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H16N4O2/c1-10-6-7-13(9-11(10)2)21-12(3)16-18-15(20-22-16)14-5-4-8-17-19-14/h4-9,12H,1-3H3
• InChIKey: LEBNNPZJBSUEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(3,4-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(3,4-dimethylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(3,4-dimethylphenoxy)ethyl]-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): 3.3869529
• LogD (pH = 7.4): 3.3869545
• Log P: 3.3869545
• 摩尔折射率: 94.3987 cm^3
• 极化性: 31.434319 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: 3.12
• LOG S: -4.03
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4