5-cyclobutyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 752762
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: o1c(nnc1NCCOc1nonc1C)C1CCC1
• Canonical SMILES: Cc1nonc1OCCNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C11H15N5O3/c1-7-9(16-19-15-7)17-6-5-12-11-14-13-10(18-11)8-3-2-4-8/h8H,2-6H2,1H3,(H,12,14)
• InChIKey: AGJQCDJCAGLPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.827977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41785774
• LogD (pH = 7.4): 0.4177118
• Log P: 0.41786587
• 摩尔折射率: 68.9194 cm^3
• 极化性: 24.175163 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.78
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6