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

• ChemBase编号: 333585
• 分子式: C24H26ClFN2O4
• 平均质量: 460.9256432
• 单一同位素质量: 460.15651322
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1ccc(F)cc1)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(cc1)F)C)c1ccccc1Cl
• InChI: InChI=1S/C24H26ClFN2O4/c1-27(16-17-8-10-18(26)11-9-17)21(29)14-24(19-6-3-4-7-20(19)25)15-22(30)28(23(24)31)12-5-13-32-2/h3-4,6-11H,5,12-16H2,1-2H3
• InChIKey: NMBMZFSWWRVUIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7119493
• LogD (pH = 7.4): 2.7119493
• Log P: 2.7119493
• 摩尔折射率: 119.7733 cm^3
• 极化性: 46.063835 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.82
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8