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

• ChemBase编号: 450378
• 分子式: C27H34N2O6
• 平均质量: 482.56866
• 单一同位素质量: 482.24168682
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CCOc1ccc(cc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CCOc1ccc(cc1)C)C)c1ccccc1OC
• InChI: InChI=1S/C27H34N2O6/c1-20-10-12-21(13-11-20)35-17-15-28(2)24(30)18-27(22-8-5-6-9-23(22)34-4)19-25(31)29(26(27)32)14-7-16-33-3/h5-6,8-13H,7,14-19H2,1-4H3
• InChIKey: PJZRLKRNKPVYJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.522232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2405293
• LogD (pH = 7.4): 2.2405295
• Log P: 2.2405295
• 摩尔折射率: 132.1961 cm^3
• 极化性: 51.29113 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.73
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 10