methyl 4-oxo-4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)butanoate

• ChemBase编号: 617915
• 分子式: C17H20F3NO4
• 平均质量: 359.3402096
• 单一同位素质量: 359.13444279
• SMILES: N1(C(=O)CCC(=O)OC)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3NO4/c1-24-16(23)6-5-15(22)21-7-8-25-14(11-21)10-12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14H,5-8,10-11H2,1H3
• InChIKey: LWUGNEVQAGNAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)butanoate
• IUPAC传统名: methyl 4-oxo-4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)butanoate
• 别名: methyl 4-oxo-4-{2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}butanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.12007
• LogD (pH = 7.4): 2.12007
• Log P: 2.12007
• 摩尔折射率: 84.0077 cm^3
• 极化性: 31.901869 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.94
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5