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

• ChemBase编号: 402388
• 分子式: C26H31ClN2O4
• 平均质量: 470.98834
• 单一同位素质量: 470.19723516
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1ccc(cc1)CC)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(cc1)CC)C)c1ccccc1Cl
• InChI: InChI=1S/C26H31ClN2O4/c1-4-19-10-12-20(13-11-19)18-28(2)23(30)16-26(21-8-5-6-9-22(21)27)17-24(31)29(25(26)32)14-7-15-33-3/h5-6,8-13H,4,7,14-18H2,1-3H3
• InChIKey: UZKGZMXAHLBOEW-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-ethylphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-(4-ethylbenzyl)-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): 3.5272374
• LogD (pH = 7.4): 3.5272377
• Log P: 3.5272377
• 摩尔折射率: 129.1991 cm^3
• 极化性: 49.953163 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 4.31
• LOG S: -5.33
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8