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

• ChemBase编号: 398956
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1ccc(cc1)OC)c1ccccc1C
• InChI: InChI=1S/C25H30N2O5/c1-18-7-4-5-8-21(18)25(16-23(29)27(24(25)30)13-6-14-31-2)15-22(28)26-17-19-9-11-20(32-3)12-10-19/h4-5,7-12H,6,13-17H2,1-3H3,(H,26,28)
• InChIKey: SEYGYDNGULNPDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.329047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.097277
• LogD (pH = 7.4): 2.097277
• Log P: 2.097277
• 摩尔折射率: 121.3598 cm^3
• 极化性: 46.91932 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 2.75
• LOG S: -5.02
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8