1-ethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 365649
• 分子式: C19H21F3N2O4
• 平均质量: 398.3762496
• 单一同位素质量: 398.14534182
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCOCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCOCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O4/c1-2-24-16(26)12-18(17(24)27,11-15(25)23-6-8-28-9-7-23)13-4-3-5-14(10-13)19(20,21)22/h3-5,10H,2,6-9,11-12H2,1H3
• InChIKey: OYYHCMXQGHYYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-[2-(4-morpholinyl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2439014
• LogD (pH = 7.4): 1.2439015
• Log P: 1.2439015
• 摩尔折射率: 94.0274 cm^3
• 极化性: 35.397167 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.69
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3