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

• ChemBase编号: 663797
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: C1(c2nc(no2)c2nnccc2)(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C18H18N4O2/c1-17(2)11-18(17,12-6-8-13(23-3)9-7-12)16-20-15(22-24-16)14-5-4-10-19-21-14/h4-10H,11H2,1-3H3
• InChIKey: ROVKEHQODXHSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-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): 3.3099928
• LogD (pH = 7.4): 3.3099945
• Log P: 3.3099945
• 摩尔折射率: 111.8368 cm^3
• 极化性: 34.456703 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: 3.16
• LOG S: -4.25
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4