3-[3-(2-methoxyphenoxy)azetidin-1-yl]-5-phenyl-1,2,4-oxadiazole

• ChemBase编号: 348956
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1c(N2CC(C2)Oc2c(OC)cccc2)noc1c1ccccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N3O3/c1-22-15-9-5-6-10-16(15)23-14-11-21(12-14)18-19-17(24-20-18)13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3
• InChIKey: GOVFVKOOODTVKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.837491
• LogD (pH = 7.4): 3.8374922
• Log P: 3.8374922
• 摩尔折射率: 100.8669 cm^3
• 极化性: 34.435947 Å^3
• 极化表面积: 60.62 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.79
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5