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

• ChemBase编号: 831010
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(C(=O)C(c2c(F)cccc2)N(C)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CC(C1)Oc1ccccc1F)C
• InChI: InChI=1S/C19H20F2N2O2/c1-22(2)18(14-7-3-4-8-15(14)20)19(24)23-11-13(12-23)25-17-10-6-5-9-16(17)21/h3-10,13,18H,11-12H2,1-2H3
• InChIKey: HWVSYUKTQGRPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(2-fluorophenyl)ethanone
• 别名: 2-[3-(2-fluorophenoxy)-1-azetidinyl]-1-(2-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): 2.1904192
• LogD (pH = 7.4): 3.0287056
• Log P: 3.0626874
• 摩尔折射率: 90.7324 cm^3
• 极化性: 34.84247 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