N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 392126
• 分子式: C25H26F4N2O4
• 平均质量: 494.4785528
• 单一同位素质量: 494.1828702
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cc(F)cc(c1)C(F)(F)F)c1ccccc1C
• InChI: InChI=1S/C25H26F4N2O4/c1-16-6-3-4-7-20(16)24(14-22(33)31(23(24)34)8-5-9-35-2)13-21(32)30-15-17-10-18(25(27,28)29)12-19(26)11-17/h3-4,6-7,10-12H,5,8-9,13-15H2,1-2H3,(H,30,32)
• InChIKey: DLWUQJSFKZTAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.493104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2754986
• LogD (pH = 7.4): 3.2754982
• Log P: 3.2754986
• 摩尔折射率: 121.0867 cm^3
• 极化性: 45.25253 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -7.01
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8