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

• ChemBase编号: 532232
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1c(noc1C1(c2ccc(cc2)OC)CCCC1)c1nnccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C18H18N4O2/c1-23-14-8-6-13(7-9-14)18(10-2-3-11-18)17-20-16(22-24-17)15-5-4-12-19-21-15/h4-9,12H,2-3,10-11H2,1H3
• InChIKey: QDNMDLQTPIKVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(4-methoxyphenyl)cyclopentyl]-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): 3.4813569
• LogD (pH = 7.4): 3.4813585
• Log P: 3.4813585
• 摩尔折射率: 112.0151 cm^3
• 极化性: 34.457157 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: 3.26
• LOG S: -4.33
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4