1-[3-(2-ethylphenoxy)azetidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 722676
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c1-2-11-5-3-4-6-13(11)21-12-9-19(10-12)14(20)7-8-15(16,17)18/h3-6,12H,2,7-10H2,1H3
• InChIKey: LFNARISJEBATSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: 3-(2-ethylphenoxy)-1-(4,4,4-trifluorobutanoyl)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2426116
• LogD (pH = 7.4): 3.2426116
• Log P: 3.2426116
• 摩尔折射率: 72.1661 cm^3
• 极化性: 27.278027 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.12
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6