2-(dimethylamino)-2-(3-fluorophenyl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 612309
• 分子式: C14H19FN2OS
• 平均质量: 282.3768632
• 单一同位素质量: 282.12021246
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N1CCSCC1
• Canonical SMILES: CN(C(C(=O)N1CCSCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C14H19FN2OS/c1-16(2)13(11-4-3-5-12(15)10-11)14(18)17-6-8-19-9-7-17/h3-5,10,13H,6-9H2,1-2H3
• InChIKey: FBRLBDXYQJNVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-(thiomorpholin-4-yl)ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-(4-thiomorpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2840738
• LogD (pH = 7.4): 1.6160673
• Log P: 1.7488524
• 摩尔折射率: 77.6227 cm^3
• 极化性: 29.784025 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.1
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3