2-[3-(2-chlorophenoxy)azetidin-1-yl]-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 852438
• 分子式: C12H12ClN3O2
• 平均质量: 265.69558
• 单一同位素质量: 265.06180432
• SMILES: c1(oc(nn1)C)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Cc1nnc(o1)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C12H12ClN3O2/c1-8-14-15-12(17-8)16-6-9(7-16)18-11-5-3-2-4-10(11)13/h2-5,9H,6-7H2,1H3
• InChIKey: WSPONRVIXYPDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenoxy)azetidin-1-yl]-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-[3-(2-chlorophenoxy)azetidin-1-yl]-5-methyl-1,3,4-oxadiazole
• 别名: 2-[3-(2-chlorophenoxy)azetidin-1-yl]-5-methyl-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): 2.00638
• LogD (pH = 7.4): 2.0063806
• Log P: 2.0063806
• 摩尔折射率: 68.3844 cm^3
• 极化性: 25.376026 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.25
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3