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

• ChemBase编号: 387846
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1nonc1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(Cc2nonc2C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C23H28N4O5/c1-15-18(25-32-24-15)14-26(2)20(28)12-23(17-10-6-7-11-19(17)31-3)13-21(29)27(22(23)30)16-8-4-5-9-16/h6-7,10-11,16H,4-5,8-9,12-14H2,1-3H3
• InChIKey: RYDKMXCSBJYWGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493382
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9509365
• LogD (pH = 7.4): 0.95093656
• Log P: 0.95093656
• 摩尔折射率: 116.1595 cm^3
• 极化性: 44.36782 Å^3
• 极化表面积: 105.84 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: 0
• Log P: 1.76
• LOG S: -3.23
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6