N-[(4-ethylphenyl)methyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 396374
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ccc(cc1)CC)C)c1cc(F)ccc1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H25FN2O3/c1-4-16-8-10-17(11-9-16)15-25(2)20(27)13-23(14-21(28)26(3)22(23)29)18-6-5-7-19(24)12-18/h5-12H,4,13-15H2,1-3H3
• InChIKey: XAVCARRKRKULDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(4-ethylbenzyl)-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0529106
• LogD (pH = 7.4): 3.0529106
• Log P: 3.0529106
• 摩尔折射率: 108.7018 cm^3
• 极化性: 41.525764 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.2
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5