2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

• ChemBase编号: 331919
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CCOc1ccc(cc1)C)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CCOc1ccc(cc1)C)C)c1ccccc1
• InChI: InChI=1S/C26H32N2O5/c1-20-10-12-22(13-11-20)33-17-15-27(2)23(29)18-26(21-8-5-4-6-9-21)19-24(30)28(25(26)31)14-7-16-32-3/h4-6,8-13H,7,14-19H2,1-3H3
• InChIKey: REANPQIBMBAFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.607113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3982008
• LogD (pH = 7.4): 2.3982008
• Log P: 2.3982008
• 摩尔折射率: 125.7329 cm^3
• 极化性: 48.762066 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.99
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10