3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 588047
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nc(on1)CCC(=O)N1CC(C1)Oc1c(C)cccc1)c1occc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H19N3O4/c1-13-5-2-3-6-15(13)25-14-11-22(12-14)18(23)9-8-17-20-19(21-26-17)16-7-4-10-24-16/h2-7,10,14H,8-9,11-12H2,1H3
• InChIKey: QBKTZRYKOUYBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 3-(2-furyl)-5-{3-[3-(2-methylphenoxy)-1-azetidinyl]-3-oxopropyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8727076
• LogD (pH = 7.4): 2.8727076
• Log P: 2.8727076
• 摩尔折射率: 104.7203 cm^3
• 极化性: 36.196087 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.03
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6