2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 382395
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CC=C)CC=C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: C=CCN(C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F)CC=C
• InChI: InChI=1S/C21H23F3N2O3/c1-4-10-25(11-5-2)17(27)13-20(14-18(28)26(6-3)19(20)29)15-8-7-9-16(12-15)21(22,23)24/h4-5,7-9,12H,1-2,6,10-11,13-14H2,3H3
• InChIKey: RVXAIBWPHGZYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.609655
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9249012
• LogD (pH = 7.4): 2.9249015
• Log P: 2.9249015
• 摩尔折射率: 103.2783 cm^3
• 极化性: 38.466686 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.05
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7