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

• ChemBase编号: 486349
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)NCc1nonc1C)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)NCc2nonc2C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C22H26N4O5/c1-14-18(25-31-24-14)13-23-19(27)11-22(15-7-9-17(30-2)10-8-15)12-20(28)26(21(22)29)16-5-3-4-6-16/h7-10,16H,3-6,11-13H2,1-2H3,(H,23,27)
• InChIKey: ZWMYGUOXFXJTNP-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.575859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7272605
• LogD (pH = 7.4): 0.72726023
• Log P: 0.7272605
• 摩尔折射率: 111.2628 cm^3
• 极化性: 42.53739 Å^3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.73
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 6