2-(4-fluorophenyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 832618
• 分子式: C18H18FNO2
• 平均质量: 299.3394232
• 单一同位素质量: 299.13215704
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C18H18FNO2/c1-13-4-2-3-5-17(13)22-16-11-20(12-16)18(21)10-14-6-8-15(19)9-7-14/h2-9,16H,10-12H2,1H3
• InChIKey: GWCXGJZAYVUQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[3-(2-methylphenoxy)azetidin-1-yl]ethanone
• 别名: 1-[(4-fluorophenyl)acetyl]-3-(2-methylphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4398186
• LogD (pH = 7.4): 3.4398186
• Log P: 3.4398186
• 摩尔折射率: 82.4922 cm^3
• 极化性: 31.7047 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.15
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4