1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 636112
• 分子式: C16H15FN2O3
• 平均质量: 302.3003032
• 单一同位素质量: 302.10667057
• SMILES: N1(C(=O)COc2cnccc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)COc1cccnc1
• InChI: InChI=1S/C16H15FN2O3/c17-14-5-1-2-6-15(14)22-13-9-19(10-13)16(20)11-21-12-4-3-7-18-8-12/h1-8,13H,9-11H2
• InChIKey: IEBZTZKAXVZHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 3-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethoxy}pyridine

理论计算性质

JChem

• Acid pKa: 16.534979
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3256288
• LogD (pH = 7.4): 1.3903803
• Log P: 1.3912886
• 摩尔折射率: 76.5343 cm^3
• 极化性: 29.780012 Å^3
• 极化表面积: 51.66 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: 1.3
• LOG S: -2.52
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5