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

• ChemBase编号: 762590
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)C(c2c(F)cccc2)N(C)C)CC(C1)N1CCOCC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CC(C1)N1CCOCC1)C
• InChI: InChI=1S/C17H24FN3O2/c1-19(2)16(14-5-3-4-6-15(14)18)17(22)21-11-13(12-21)20-7-9-23-10-8-20/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: GLSXMUPTWNOXLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.049055263
• LogD (pH = 7.4): 1.038035
• Log P: 1.0760798
• 摩尔折射率: 87.0574 cm^3
• 极化性: 33.74844 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4