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

• ChemBase编号: 377367
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCCc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCCc1ccccc1OC)c1ccccc1
• InChI: InChI=1S/C25H30N2O5/c1-31-16-8-15-27-23(29)18-25(24(27)30,20-10-4-3-5-11-20)17-22(28)26-14-13-19-9-6-7-12-21(19)32-2/h3-7,9-12H,8,13-18H2,1-2H3,(H,26,28)
• InChIKey: QTAMJSFKEJHFPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8725166
• LogD (pH = 7.4): 1.8725168
• Log P: 1.8725168
• 摩尔折射率: 121.0736 cm^3
• 极化性: 46.997513 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 2.47
• LOG S: -5.68
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9