1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 719009
• 分子式: C14H14FN3O3
• 平均质量: 291.2776632
• 单一同位素质量: 291.10191954
• SMILES: N1(C(=O)Cc2nonc2C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cc1nonc1C
• InChI: InChI=1S/C14H14FN3O3/c1-9-12(17-21-16-9)6-14(19)18-7-10(8-18)20-13-5-3-2-4-11(13)15/h2-5,10H,6-8H2,1H3
• InChIKey: ULPLYZWOPZFSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 3-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0324631
• LogD (pH = 7.4): 1.0324631
• Log P: 1.0324631
• 摩尔折射率: 72.0411 cm^3
• 极化性: 26.976717 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.93
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4