2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

• ChemBase编号: 744794
• 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(CCOc1ccc(cc1)C)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCOc1ccc(cc1)C)C)c1ccccc1F
• InChI: InChI=1S/C25H29FN2O5/c1-18-8-10-19(11-9-18)33-15-12-27(2)22(29)16-25(20-6-4-5-7-21(20)26)17-23(30)28(24(25)31)13-14-32-3/h4-11H,12-17H2,1-3H3
• InChIKey: CDEPJWJBPCZRIC-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-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.493341
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.480943
• LogD (pH = 7.4): 2.480943
• Log P: 2.480943
• 摩尔折射率: 121.0839 cm^3
• 极化性: 46.620865 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.59
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9