2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylacetamide

• ChemBase编号: 394613
• 分子式: C25H29FN2O5
• 平均质量: 456.5065632
• 单一同位素质量: 456.20605026
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(C(c1ccc(cc1)OC)C)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(C(c1ccc(cc1)OC)C)C)c1ccccc1F
• InChI: InChI=1S/C25H29FN2O5/c1-17(18-9-11-19(33-4)12-10-18)27(2)22(29)15-25(20-7-5-6-8-21(20)26)16-23(30)28(24(25)31)13-14-32-3/h5-12,17H,13-16H2,1-4H3
• InChIKey: RSDGIXLZBBQELG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.49333
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3068488
• LogD (pH = 7.4): 2.3068488
• Log P: 2.3068488
• 摩尔折射率: 120.9851 cm^3
• 极化性: 46.691048 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.72
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7