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

• ChemBase编号: 357342
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1ccc(cc1)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1ccc(cc1)C)c1ccccc1C
• InChI: InChI=1S/C25H30N2O4/c1-18-9-11-20(12-10-18)17-26-22(28)15-25(21-8-5-4-7-19(21)2)16-23(29)27(24(25)30)13-6-14-31-3/h4-5,7-12H,6,13-17H2,1-3H3,(H,26,28)
• InChIKey: NKEXVXLVVUPVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7683694
• LogD (pH = 7.4): 2.7683694
• Log P: 2.7683694
• 摩尔折射率: 119.9378 cm^3
• 极化性: 46.157227 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.73
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8