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

• ChemBase编号: 439743
• 分子式: C23H25FN2O5
• 平均质量: 428.4534032
• 单一同位素质量: 428.17475013
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1cc(c(cc1)OC)OC)C)c1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H25FN2O5/c1-25(14-15-8-9-18(30-3)19(10-15)31-4)20(27)12-23(13-21(28)26(2)22(23)29)16-6-5-7-17(24)11-16/h5-11H,12-14H2,1-4H3
• InChIKey: JPSVGWLTHJWSQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.779578
• LogD (pH = 7.4): 1.779578
• Log P: 1.779578
• 摩尔折射率: 111.986 cm^3
• 极化性: 43.012215 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.59
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5