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

• ChemBase编号: 713229
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: c1(oc(nn1)CCC)N1CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: CCCc1nnc(o1)N1CC(C1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C14H16ClN3O2/c1-2-4-13-16-17-14(20-13)18-8-12(9-18)19-11-6-3-5-10(15)7-11/h3,5-7,12H,2,4,8-9H2,1H3
• InChIKey: WOEHQKWYBARARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-propyl-1,3,4-oxadiazole
• IUPAC传统名: 2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-propyl-1,3,4-oxadiazole
• 别名: 2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-propyl-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): 3.1514847
• LogD (pH = 7.4): 3.151485
• Log P: 3.151485
• 摩尔折射率: 77.6123 cm^3
• 极化性: 29.014385 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: 2.49
• LOG S: -3.47
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5