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

• ChemBase编号: 351544
• 分子式: C25H29FN2O6
• 平均质量: 472.5059632
• 单一同位素质量: 472.20096488
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1cc(c(cc1)OC)OC)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(c(c1)OC)OC)C)c1ccccc1F
• InChI: InChI=1S/C25H29FN2O6/c1-27(16-17-9-10-20(33-3)21(13-17)34-4)22(29)14-25(18-7-5-6-8-19(18)26)15-23(30)28(24(25)31)11-12-32-2/h5-10,13H,11-12,14-16H2,1-4H3
• InChIKey: QHUGJNDNIAWIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(3,4-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7326025
• LogD (pH = 7.4): 1.7326025
• Log P: 1.7326025
• 摩尔折射率: 123.0295 cm^3
• 极化性: 47.403534 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.35
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7