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

• ChemBase编号: 856390
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(C(=O)C(c2ccc(cc2)F)N(C)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CN(C(C(=O)N1CC(C1)Oc1ccccc1F)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H20F2N2O2/c1-22(2)18(13-7-9-14(20)10-8-13)19(24)23-11-15(12-23)25-17-6-4-3-5-16(17)21/h3-10,15,18H,11-12H2,1-2H3
• InChIKey: QZMBXLZIWLHYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(4-fluorophenyl)ethanone
• 别名: 2-[3-(2-fluorophenoxy)-1-azetidinyl]-1-(4-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4955305
• LogD (pH = 7.4): 2.8991663
• Log P: 3.0626874
• 摩尔折射率: 90.7324 cm^3
• 极化性: 34.84266 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5