{2-[4-(2,4-difluorobenzoyl)morpholin-2-yl]ethyl}dimethylamine

• ChemBase编号: 399147
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1ccc(cc1F)F)C
• InChI: InChI=1S/C15H20F2N2O2/c1-18(2)6-5-12-10-19(7-8-21-12)15(20)13-4-3-11(16)9-14(13)17/h3-4,9,12H,5-8,10H2,1-2H3
• InChIKey: PUWJPPDNRQJJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(2,4-difluorobenzoyl)morpholin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[4-(2,4-difluorobenzoyl)morpholin-2-yl]ethyl}dimethylamine
• 别名: 2-[4-(2,4-difluorobenzoyl)-2-morpholinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7852782
• LogD (pH = 7.4): -0.2582183
• Log P: 1.476513
• 摩尔折射率: 76.9918 cm^3
• 极化性: 28.800474 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3