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

• ChemBase编号: 423668
• 分子式: C25H29FN2O4
• 平均质量: 440.5071632
• 单一同位素质量: 440.21113564
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1ccc(cc1)CC)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(cc1)CC)C)c1ccccc1F
• InChI: InChI=1S/C25H29FN2O4/c1-4-18-9-11-19(12-10-18)17-27(2)22(29)15-25(20-7-5-6-8-21(20)26)16-23(30)28(24(25)31)13-14-32-3/h5-12H,4,13-17H2,1-3H3
• InChIKey: RIQXLCXDWNUVMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.005935
• LogD (pH = 7.4): 3.0059352
• Log P: 3.0059352
• 摩尔折射率: 119.7453 cm^3
• 极化性: 45.912506 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: 3.58
• LOG S: -4.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7