2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 335504
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)NCCCOC(C)C)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)NCCCOC(C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C24H34N2O5/c1-17(2)31-14-6-13-25-21(27)15-24(18-9-11-20(30-3)12-10-18)16-22(28)26(23(24)29)19-7-4-5-8-19/h9-12,17,19H,4-8,13-16H2,1-3H3,(H,25,27)
• InChIKey: NIABCSFVEBRAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(3-isopropoxypropyl)acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(3-isopropoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.653682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9874672
• LogD (pH = 7.4): 1.9874672
• Log P: 1.9874672
• 摩尔折射率: 117.2866 cm^3
• 极化性: 45.895203 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: 2.8
• LOG S: -5.86
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8