5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-1-azabicyclo[3.2.1]octane

• ChemBase编号: 678804
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(nc(no1)C)c1c(OC23CN(CC2)CCC3)cccc1
• Canonical SMILES: Cc1noc(n1)c1ccccc1OC12CCCN(C2)CC1
• InChI: InChI=1S/C16H19N3O2/c1-12-17-15(21-18-12)13-5-2-3-6-14(13)20-16-7-4-9-19(11-16)10-8-16/h2-3,5-6H,4,7-11H2,1H3
• InChIKey: MRLOKIZSAUXNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-1-azabicyclo[3.2.1]octane
• 别名: 5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2491857
• LogD (pH = 7.4): -0.055325124
• Log P: 2.3022327
• 摩尔折射率: 90.8796 cm^3
• 极化性: 31.117512 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.01
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3