2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 530963
• 分子式: C25H27F3N2O4
• 平均质量: 476.4880896
• 单一同位素质量: 476.19229201
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCCc1ccc(C(F)(F)F)cc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCCc1ccc(cc1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C25H27F3N2O4/c1-34-15-5-14-30-22(32)17-24(23(30)33,19-6-3-2-4-7-19)16-21(31)29-13-12-18-8-10-20(11-9-18)25(26,27)28/h2-4,6-11H,5,12-17H2,1H3,(H,29,31)
• InChIKey: GZBGHPMRTXFOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.201733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9080365
• LogD (pH = 7.4): 2.9080365
• Log P: 2.9080365
• 摩尔折射率: 120.5841 cm^3
• 极化性: 45.54505 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -7.15
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9