2-cyclobutyl-5-[3-(2-ethylphenoxy)azetidin-1-yl]-1,3,4-oxadiazole

• ChemBase编号: 544490
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(oc(nn1)C1CCC1)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C17H21N3O2/c1-2-12-6-3-4-9-15(12)21-14-10-20(11-14)17-19-18-16(22-17)13-7-5-8-13/h3-4,6,9,13-14H,2,5,7-8,10-11H2,1H3
• InChIKey: HBJPAWARXVSTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-[3-(2-ethylphenoxy)azetidin-1-yl]-1,3,4-oxadiazole
• IUPAC传统名: 2-cyclobutyl-5-[3-(2-ethylphenoxy)azetidin-1-yl]-1,3,4-oxadiazole
• 别名: 2-cyclobutyl-5-[3-(2-ethylphenoxy)azetidin-1-yl]-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5846906
• LogD (pH = 7.4): 3.5846908
• Log P: 3.5846908
• 摩尔折射率: 85.222 cm^3
• 极化性: 31.815657 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.93
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5